Chemoinformaics analysis of 3-METHYL-6-PROPAN-2-YLCYCLOHEX-2-EN-1-OL


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 42
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -3.688 nHRing 0
Solubility: LogP 5.362 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 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 18 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 29.5043
nHD 1 BPOL 18.0577
QED 0.278
Synth 6.088
Natural Product Likeliness 2.067
NR-PPAR-gamma 0.078
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.044
HIA 0.005
CACO-2 -5.763
MDCK 0.0000189
BBB 0.109
PPB 0.8871
VDSS 0.726
FU 0.0819702
CYP1A2-inh 0.058
CYP1A2-sub 0.958
CYP2c19-inh 0.088
CYP2c19-sub 0.952
CYP2c9-inh 0.025
CYP2c9-sub 0.481
CYP2d6-inh 0.023
CYP2d6-sub 0.957
CYP3a4-inh 0.074
CYP3a4-sub 0.951
CL 6.493
T12 0.263
hERG 0.975
Ames 0.082
ROA 0.216
SkinSen 0.876
Carcinogencity 0.03
EI 0.004
Respiratory 0.398
NR-Aromatase 0.72
Antiviral No
Prediction 0.927017