dodecanoic acid

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Stem definition	Drug id	CAS RN
	4642	143-07-7

Stem definition

Drug id

CAS RN

4642

143-07-7

Molecule	Description
Molfile Inchi Smiles Synonyms: dodecanoic acid lauric acid laurostearic acid vulvic acid	Molecular weight: 200.32 Formula: C12H24O2 CLOGP: 5.10 LIPINSKI: 1 HAC: 2 HDO: 1 TPSA: 37.30 ALOGS: -4.30 ROTB: 10

Molecule

Description

Molfile Inchi Smiles

Synonyms:

dodecanoic acid
lauric acid
laurostearic acid
vulvic acid

Molecular weight: 200.32
Formula: C12H24O2
CLOGP: 5.10
LIPINSKI: 1
HAC: 2
HDO: 1
TPSA: 37.30
ALOGS: -4.30
ROTB: 10

Predicted pharmacokinetic/toxicological properties (PK-AZ):

Property	Description	Value	Unit	Confidence	Similarity
azlogd74	LogD at pH 7.4	3.530		Moderate	0.71
caco2-efflux	Caco-2 efflux ratio (BA/AB)	0.492		Moderate	0.71
caco2-intrinsic-papp	Caco-2 intrinsic apparent permeability	68.707	10^-6 cm/s	Moderate	0.71
dh-clint	Dog hepatocyte intrinsic clearance	1892.344	uL/min/10^6 cells	Moderate	0.71
dppb	Dog plasma protein binding (% unbound)	0.150	%	Moderate	0.71
fcs-ppb	Fetal calf serum protein binding (% unbound)	0.190	%	Moderate	0.71
herg	hERG pIC50	4.722	pIC50	Moderate	0.71
hh-clint	Human hepatocyte intrinsic clearance	4943.107	uL/min/10^6 cells	Moderate	0.71
hlm-clint	Human liver microsomal intrinsic clearance	32.359	uL/min/mg protein	Moderate	0.71
hppb	Human plasma protein binding (% unbound)	0.240	%	Moderate	0.71
kinase-safety-class	ACVR2A,ACVR2B,ACVRL1,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,IKBKB,ITK,JAK1,JAK2,JAK3,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70	59
kinase-selectivity-class	AXL,BRAF,CDK4,CDK9,CSNK2A2,EIF2AK3,EPHB4,ERBB2,GRK2,MAP2K6,MAPK10,MAPK12,MAPK7,MAPK8,MTOR,PLK1,PLK2,PLK3,PTK2,SIK2,STK33,TEK,TTK,ZAP70	24
mdck-mdr1-efflux	MDCK-MDR1 efflux ratio	0.292		Moderate	0.71
mh-clint	Mouse hepatocyte intrinsic clearance	3872.576		Moderate	0.71
mppb	Mouse plasma protein binding (% unbound)	0.510		Moderate	0.71
nih-mdck-mdr1-efflux	NIH MDCK-MDR1 efflux ratio	0.155		Moderate	0.71
pfas-class	PFAS structural alert (1 = True, 0 = False)	0
pppb	Pig plasma protein binding (% unbound)	0.620	%	Moderate	0.71
rh-clint	Rat hepatocyte intrinsic clearance	1069.055	uL/min/10^6 cells	Moderate	0.71
rh-fuinc	Rat hepatocyte fraction unbound in incubation	60.550	%	Moderate	0.71
rppb	Rat plasma protein binding (% unbound)	0.280	%	Moderate	0.71
solubility-dd	Solubility at pH 7.4 in DMSO	51.050	uM	Moderate	0.71

Property

Description

Value

Unit

Confidence

Similarity

azlogd74

LogD at pH 7.4

3.530

Moderate

0.71

caco2-efflux

Caco-2 efflux ratio (BA/AB)

0.492

Moderate

0.71

caco2-intrinsic-papp

Caco-2 intrinsic apparent permeability

68.707

10^-6 cm/s

Moderate

0.71

dh-clint

Dog hepatocyte intrinsic clearance

1892.344

uL/min/10^6 cells

Moderate

0.71

dppb

Dog plasma protein binding (% unbound)

0.150

Moderate

0.71

fcs-ppb

Fetal calf serum protein binding (% unbound)

0.190

Moderate

0.71

herg

hERG pIC50

4.722

pIC50

Moderate

0.71

hh-clint

Human hepatocyte intrinsic clearance

4943.107

uL/min/10^6 cells

Moderate

0.71

hlm-clint

Human liver microsomal intrinsic clearance

32.359

uL/min/mg protein

Moderate

0.71

hppb

Human plasma protein binding (% unbound)

0.240

Moderate

0.71

kinase-safety-class

ACVR2A,ACVR2B,ACVRL1,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,IKBKB,ITK,JAK1,JAK2,JAK3,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70

kinase-selectivity-class

AXL,BRAF,CDK4,CDK9,CSNK2A2,EIF2AK3,EPHB4,ERBB2,GRK2,MAP2K6,MAPK10,MAPK12,MAPK7,MAPK8,MTOR,PLK1,PLK2,PLK3,PTK2,SIK2,STK33,TEK,TTK,ZAP70

mdck-mdr1-efflux

MDCK-MDR1 efflux ratio

0.292

Moderate

0.71

mh-clint

Mouse hepatocyte intrinsic clearance

3872.576

Moderate

0.71

mppb

Mouse plasma protein binding (% unbound)

0.510

Moderate

0.71

nih-mdck-mdr1-efflux

NIH MDCK-MDR1 efflux ratio

0.155

Moderate

0.71

pfas-class

PFAS structural alert (1 = True, 0 = False)

pppb

Pig plasma protein binding (% unbound)

0.620

Moderate

0.71

rh-clint

Rat hepatocyte intrinsic clearance

1069.055

uL/min/10^6 cells

Moderate

0.71

rh-fuinc

Rat hepatocyte fraction unbound in incubation

60.550

Moderate

0.71

rppb

Rat plasma protein binding (% unbound)

0.280

Moderate

0.71

solubility-dd

Solubility at pH 7.4 in DMSO

51.050

Moderate

0.71

Date	Agency	Company	Orphan
None	FDA

Date

Agency

Company

Orphan

None

FDA

Source	Code	Description
CHEBI has role	CHEBI:33282	antibacterial agent
CHEBI has role	CHEBI:76924	plant metabolite
CHEBI has role	CHEBI:84735	algal metabolite

Source

Code

Description

CHEBI has role

CHEBI:33282

antibacterial agent

CHEBI has role

CHEBI:76924

plant metabolite

CHEBI has role

CHEBI:84735

algal metabolite

Dissociation level	Dissociation constant	Type (acidic/basic)
pKa1	4.76	acidic

Dissociation level

Dissociation constant

Type (acidic/basic)

pKa1

4.76

acidic

Bioactivity Summary:

Target	Class	Pharos	UniProt	Action	Type	Activity value (-log[M])	Bioact source
G-protein coupled receptor 84	GPCR	Q9NQS5	GPR84_HUMAN	AGONIST	EC50	5.05	IUPHAR
Peroxisome proliferator-activated receptor alpha	Nuclear hormone receptor	Q07869	PPARA_HUMAN		IC50	4.52	CHEMBL
Peroxisome proliferator-activated receptor gamma	Nuclear hormone receptor	P37231	PPARG_HUMAN		IC50	4.52	CHEMBL
Peroxisome proliferator-activated receptor delta	Nuclear hormone receptor	Q03181	PPARD_HUMAN		IC50	4.52	CHEMBL
Free fatty acid receptor 1	GPCR	O14842	FFAR1_HUMAN		EC50	6.12	CHEMBL

Target

Class

Pharos

UniProt

Action

Type

Activity value
(-log[M])

Mechanism
action

Bioact source

MoA source

G-protein coupled receptor 84

GPCR

Q9NQS5

GPR84_HUMAN

AGONIST

EC50

5.05

IUPHAR

Peroxisome proliferator-activated receptor alpha

Nuclear hormone receptor

Q07869

PPARA_HUMAN

IC50

4.52

CHEMBL

Peroxisome proliferator-activated receptor gamma

Nuclear hormone receptor

P37231

PPARG_HUMAN

IC50

4.52

CHEMBL

Peroxisome proliferator-activated receptor delta

Nuclear hormone receptor

Q03181

PPARD_HUMAN

IC50

4.52

CHEMBL

Free fatty acid receptor 1

GPCR

O14842

FFAR1_HUMAN

EC50

6.12

CHEMBL

ID	Source
CHEBI:30805	CHEBI
LAU	PDB_CHEM_ID
DB03017	DRUGBANK_ID
1363435	RXNORM
006214	NDDF
C0023139	UMLSCUI
3893	PUBCHEM_CID
5534	IUPHAR_LIGAND_ID
C030358	MESH_SUPPLEMENTAL_RECORD_UI
1160N9NU9U	UNII

Source

CHEBI

PDB_CHEM_ID

DRUGBANK_ID

RXNORM

006214

NDDF

C0023139