Chemoinformaics analysis of 3-(ISOPROPYL)-6-METHYLCYCLOHEX-2-EN-1-ONE


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.266 nHRing 0
Solubility: LogP 2.381 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.488
Synth 3.631
Natural Product Likeliness 1.912
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.043
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.49
MDCK 0.0000218
BBB 0.975
PPB 0.919937
VDSS 2.298
FU 0.0435678
CYP1A2-inh 0.395
CYP1A2-sub 0.26
CYP2c19-inh 0.104
CYP2c19-sub 0.72
CYP2c9-inh 0.084
CYP2c9-sub 0.746
CYP2d6-inh 0.006
CYP2d6-sub 0.412
CYP3a4-inh 0.03
CYP3a4-sub 0.267
CL 13.796
T12 0.851
hERG 0.016
Ames 0.108
ROA 0.084
SkinSen 0.52
Carcinogencity 0.807
EI 0.974
Respiratory 0.315
NR-Aromatase 0.005
Antiviral No
Prediction 0.90833