IMPPAT Phytochemical information: 
2(10H)-Phenazinone, 10-methyl-

2(10H)-Phenazinone, 10-methyl-
Summary

SMILES: O=c1ccc2-c(c1)n(C)c1c(n2)cccc1
InChI: InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3
InChIKey: HAQCALIJITZJCC-UHFFFAOYSA-N
DeepSMILES: O=cccc-cc6)nC)ccn6)cccc6
Scaffold Graph/Node/Bond level: O=c1ccc2nc3ccccc3[nH]c-2c1
Scaffold Graph/Node level: OC1CCC2NC3CCCCC3NC2C1
Scaffold Graph level: CC1CCC2CC3CCCCC3CC2C1
Functional groups: c=O; cnc; cn(C)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazanaphthalenes
ClassyFire Subclass: Benzodiazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Anthranilic acid alkaloids
NP Classifier Class: Phenazine alkaloids
Synonymous chemical names:
10-methyl-2-(10h)-phenazinone
External chemical identifiers:
CID:CID_14360019
Chemical structure download


2(10H)-Phenazinone, 10-methyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 210.24
Log P RDKit 2.04
Topological polar surface area (Å2) RDKit 34.89
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 3
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 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 3
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 3


2(10H)-Phenazinone, 10-methyl-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.53


2(10H)-Phenazinone, 10-methyl-
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 -6.43
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No