IMPPAT Phytochemical information: 
Cyclohexanone, 2-(2-nitro-1(5h)-phenazinylidene)-

Cyclohexanone, 2-(2-nitro-1(5h)-phenazinylidene)-
Summary

SMILES: OC1=C(CCCC1)c1c(ccc2c1nc1ccccc1n2)[N+](=O)[O-]
InChI: InChI=1S/C18H15N3O3/c22-16-8-4-1-5-11(16)17-15(21(23)24)10-9-14-18(17)20-13-7-3-2-6-12(13)19-14/h2-3,6-7,9-10,22H,1,4-5,8H2
InChIKey: OHSPVDSNSKEFLB-UHFFFAOYSA-N
DeepSMILES: OC=CCCCC6))))cccccc6ncccccc6n%10))))))))))))[N+]=O)[O-]
Scaffold Graph/Node/Bond level: C1=C(c2cccc3nc4ccccc4nc23)CCCC1
Scaffold Graph/Node level: C1CCC(C2CCCC3NC4CCCCC4NC32)CC1
Scaffold Graph level: C1CCC(C2CCCC3CC4CCCCC4CC32)CC1
Functional groups: cC(=C(O)C)C; cnc; c[N+](=O)[O-]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazanaphthalenes
ClassyFire Subclass: Benzodiazines
Synonymous chemical names:
Cyclohexanone, 2-(2-nitro-1(5H)-phenazinylidene)-
External chemical identifiers:
CID:CID_629431
Chemical structure download


Cyclohexanone, 2-(2-nitro-1(5h)-phenazinylidene)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 321.34
Log P RDKit 4.53
Topological polar surface area (Å2) RDKit 89.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 3
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 14
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.22
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
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 4


Cyclohexanone, 2-(2-nitro-1(5h)-phenazinylidene)-
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.425173


Cyclohexanone, 2-(2-nitro-1(5h)-phenazinylidene)-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.87
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes