Chemoinformaics analysis of (6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE


Molecular Weight 216.324 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 20
Exact Molecular Weight 216.151 nRing 1
Solubility: LogS -1.395 nHRing 0
Solubility: LogP 0.481 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.641
Synth 3.912
Natural Product Likeliness 1.976
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.999
HIA 0.6
CACO-2 -5.672
MDCK 0.0000165
BBB 0.136
PPB 0.483127
VDSS 1.907
FU 0.277674
CYP1A2-inh 0.033
CYP1A2-sub 0.974
CYP2c19-inh 0.023
CYP2c19-sub 0.889
CYP2c9-inh 0.006
CYP2c9-sub 0.789
CYP2d6-inh 0.006
CYP2d6-sub 0.847
CYP3a4-inh 0.033
CYP3a4-sub 0.923
CL 8.576
T12 0.892
hERG 0.017
Ames 0.068
ROA 0.367
SkinSen 0.041
Carcinogencity 0.014
EI 0.016
Respiratory 0.18
NR-Aromatase 0.051
Antiviral Yes
Prediction 0.760358