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


Molecular Weight 154.253 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.002 nHRing 0
Solubility: LogP 2.956 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 Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.033
HIA 0.006
CACO-2 -4.259
MDCK 0.0000258
BBB 0.623
PPB 0.886211
VDSS 0.879
FU 0.0939591
CYP1A2-inh 0.332
CYP1A2-sub 0.728
CYP2c19-inh 0.038
CYP2c19-sub 0.841
CYP2c9-inh 0.057
CYP2c9-sub 0.092
CYP2d6-inh 0.015
CYP2d6-sub 0.176
CYP3a4-inh 0.402
CYP3a4-sub 0.371
CL 9.675
T12 0.666
hERG 0.007
Ames 0.01
ROA 0.039
SkinSen 0.307
Carcinogencity 0.112
EI 0.99
Respiratory 0.034
NR-Aromatase 0.004
Antiviral No
Prediction 0.943017