Chemoinformaics analysis of 4-METHYL-3-CYCLOHEXENOL


Molecular Weight 112.172 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 6
Exact Molecular Weight 112.089 nRing 1
Solubility: LogS -1.384 nHRing 0
Solubility: LogP 1.877 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 20.4935
nHD 1 BPOL 12.0385
QED 0.47
Synth 3.188
Natural Product Likeliness 3.119
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.329
HIA 0.009
CACO-2 -4.285
MDCK 0.0000351
BBB 0.924
PPB 0.575259
VDSS 1.237
FU 0.428043
CYP1A2-inh 0.311
CYP1A2-sub 0.469
CYP2c19-inh 0.05
CYP2c19-sub 0.745
CYP2c9-inh 0.011
CYP2c9-sub 0.568
CYP2d6-inh 0.006
CYP2d6-sub 0.295
CYP3a4-inh 0.01
CYP3a4-sub 0.178
CL 13.009
T12 0.769
hERG 0.011
Ames 0.018
ROA 0.024
SkinSen 0.747
Carcinogencity 0.941
EI 0.989
Respiratory 0.054
NR-Aromatase 0.006
Antiviral No
Prediction 0.952857