Chemoinformaics analysis of 3-Cyclohexen-1-one, 2-isopropyl-5-methyl-


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.142 nHRing 0
Solubility: LogP 2.402 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 0.527
Synth 4.044
Natural Product Likeliness 2.004
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.298
MDCK 0.0000266
BBB 0.995
PPB 0.773024
VDSS 0.982
FU 0.205301
CYP1A2-inh 0.14
CYP1A2-sub 0.675
CYP2c19-inh 0.04
CYP2c19-sub 0.887
CYP2c9-inh 0.055
CYP2c9-sub 0.21
CYP2d6-inh 0.006
CYP2d6-sub 0.576
CYP3a4-inh 0.158
CYP3a4-sub 0.361
CL 15.67
T12 0.575
hERG 0.004
Ames 0.035
ROA 0.126
SkinSen 0.045
Carcinogencity 0.129
EI 0.745
Respiratory 0.166
NR-Aromatase 0.003
Antiviral No
Prediction 0.91333