IMPPAT Phytochemical information: 
Phenyramidol hydrochloride

Phenyramidol hydrochloride
Summary

SMILES: OC(c1ccccc1)CNc1ccccn1.Cl
InChI: InChI=1S/C13H14N2O.ClH/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13;/h1-9,12,16H,10H2,(H,14,15);1H
InChIKey: HYYDHUILGLWOOP-UHFFFAOYSA-N
DeepSMILES: OCcccccc6))))))CNcccccn6.Cl
Scaffold Graph/Node/Bond level: c1ccc(CCNc2ccccn2)cc1
Scaffold Graph/Node level: C1CCC(CCNC2CCCCN2)CC1
Scaffold Graph level: C1CCC(CCCC2CCCCC2)CC1
Functional groups: CO; cNC; Cl; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Aminopyridines and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
verbanol
External chemical identifiers:
CID:CID_9469; ChEMBL:CHEMBL1996759; FDASRS:M574V6XQH7; SureChEMBL:SCHEMBL121004
Chemical structure download


Phenyramidol hydrochloride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 250.73
Log P RDKit 2.65
Topological polar surface area (Å2) RDKit 45.15
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.15
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


Phenyramidol hydrochloride
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.87701


Phenyramidol hydrochloride
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes