Chemoinformaics analysis of (4-Isopropyl-2-cyclohexen-1-yl)methanol, cis-


Molecular Weight 154.253 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -1.99 nHRing 0
Solubility: LogP 3.002 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 0.605
Synth 3.867
Natural Product Likeliness 2.844
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.066
HIA 0.007
CACO-2 -4.341
MDCK 0.0000139
BBB 0.484
PPB 0.943144
VDSS 0.922
FU 0.04506
CYP1A2-inh 0.329
CYP1A2-sub 0.712
CYP2c19-inh 0.038
CYP2c19-sub 0.865
CYP2c9-inh 0.063
CYP2c9-sub 0.068
CYP2d6-inh 0.012
CYP2d6-sub 0.132
CYP3a4-inh 0.38
CYP3a4-sub 0.522
CL 7.137
T12 0.656
hERG 0.004
Ames 0.008
ROA 0.027
SkinSen 0.161
Carcinogencity 0.033
EI 0.991
Respiratory 0.037
NR-Aromatase 0.005
Antiviral No
Prediction 0.943017