IMPPAT Phytochemical information: 
Diazepine

Diazepine
Summary

SMILES: C1=CC=CC=NN1
InChI: InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H
InChIKey: LRANPJDWHYRCER-UHFFFAOYSA-N
DeepSMILES: C=CC=CC=NN7
Scaffold Graph/Node/Bond level: C1=CC=NNC=C1
Scaffold Graph/Node level: C1CCNNCC1
Scaffold Graph level: C1CCCCCC1
Functional groups: C1=CC=NNC=C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazepines
ClassyFire Subclass: 1,2-diazepines
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
diazepine
External chemical identifiers:
CID:CID_166734; SureChEMBL:SCHEMBL221803
Chemical structure download


Diazepine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 94.12
Log P RDKit 0.65
Topological polar surface area (Å2) RDKit 24.39
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1


Diazepine
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 3
Ghose filter RDKit Failed
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 0.467838


Diazepine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.32
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 No