pentifylline 🐶 Veterinary Use | Indications/Contra | FAERs-F | FAERs-M | Orange Bk | PK/Tox | Related Drugs | BioActivity |

Stem definitionDrug idCAS RN
N-methylated xanthine derivatives 2094 1028-33-7

Description:

MoleculeDescription

Molfile Inchi Smiles

Synonyms:

  • pentifylline
  • 1-Hexyltheobromine
  • hexyltheobromine
  • Molecular weight: 264.33
  • Formula: C13H20N4O2
  • CLOGP: 2.60
  • LIPINSKI: 0
  • HAC: 6
  • HDO: 0
  • TPSA: 58.44
  • ALOGS: -1.91
  • ROTB: 5

Drug dosage:

None

ADMET properties:

None

Predicted pharmacokinetic/toxicological properties (PK-AZ):

PropertyDescriptionValueUnitConfidenceSimilarity
azlogd74 LogD at pH 7.4 2.488 Moderate 0.73
caco2-efflux Caco-2 efflux ratio (BA/AB) 1.148 Moderate 0.73
caco2-intrinsic-papp Caco-2 intrinsic apparent permeability 57.412 10^-6 cm/s Moderate 0.73
dh-clint Dog hepatocyte intrinsic clearance 45.814 uL/min/10^6 cells Moderate 0.73
dppb Dog plasma protein binding (% unbound) 28.800 % Moderate 0.73
fcs-ppb Fetal calf serum protein binding (% unbound) 34.940 % Moderate 0.73
herg hERG pIC50 4.310 pIC50 Moderate 0.73
hh-clint Human hepatocyte intrinsic clearance 7.780 uL/min/10^6 cells Moderate 0.73
hlm-clint Human liver microsomal intrinsic clearance 54.576 uL/min/mg protein Moderate 0.73
hppb Human plasma protein binding (% unbound) 19.170 % Moderate 0.73
kinase-safety-class ACVR2A,ACVR2B,AXL,BRAF,CAMK2B,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,ERBB2,FLT3,GRK2,ITK,JAK1,MAP3K21,MAPK7,NTRK2,PDK1,PDK2,PIK3CD,PRKDC,SIK2,SIK3,STK33,TEK 27
kinase-selectivity-class GRK2 1
mdck-mdr1-efflux MDCK-MDR1 efflux ratio 0.262 Moderate 0.73
mh-clint Mouse hepatocyte intrinsic clearance 145.546 Moderate 0.73
mppb Mouse plasma protein binding (% unbound) 16.700 Moderate 0.73
nih-mdck-mdr1-efflux NIH MDCK-MDR1 efflux ratio 0.387 Moderate 0.73
pfas-class PFAS structural alert (1 = True, 0 = False) 0
pppb Pig plasma protein binding (% unbound) 29.040 % Moderate 0.73
rh-clint Rat hepatocyte intrinsic clearance 120.504 uL/min/10^6 cells Moderate 0.73
rh-fuinc Rat hepatocyte fraction unbound in incubation 88.980 % Moderate 0.73
rppb Rat plasma protein binding (% unbound) 10.210 % Moderate 0.73
solubility-dd Solubility at pH 7.4 in DMSO 918.333 uM Moderate 0.73

Approvals:

None

FDA Adverse Event Reporting System (Female)

None

FDA Adverse Event Reporting System (Male)

None

FDA Adverse Event Reporting System (Geriatric)

None

FDA Adverse Event Reporting System (Pediatric)

None

Pharmacologic Action:

SourceCodeDescription
ATC C04AD01 CARDIOVASCULAR SYSTEM
PERIPHERAL VASODILATORS
PERIPHERAL VASODILATORS
Purine derivatives
CHEBI has role CHEBI:35554 cardiovascular drug

Related Drugs by ATC class:

C04AD Purine derivatives 3 drugs
etofylline nicotinatepentoxifyllinexantinol

Drug Use | Suggest Off label Use Form| |View source of the data|

None




🐶 Veterinary Drug Use

None

🐶 Veterinary products

None

Acid dissociation constants calculated using MoKa v3.0.0

Dissociation levelDissociation constantType (acidic/basic)
pKa1 1.43 Basic

Orange Book patent data (new drug applications)

None

Orange Book exclusivity data (new drug applications)

None

Bioactivity Summary:

None

External reference:

IDSource
D07174 KEGG_DRUG
C0070313 UMLSCUI
CHEBI:135091 CHEBI
CHEMBL2105338 ChEMBL_ID
DB13634 DRUGBANK_ID
C007942 MESH_SUPPLEMENTAL_RECORD_UI
70569 PUBCHEM_CID
3310 INN_ID
MBM1C4K26S UNII
33086 RXNORM
005712 NDDF

Pharmaceutical products:

None