Chemoinformaics analysis of 2,6-Dimethylcyclohexanol


Molecular Weight 128.215 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 128.12 nRing 1
Solubility: LogS -1.353 nHRing 0
Solubility: LogP 2.051 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 24.8307
nHD 1 BPOL 16.0513
QED 0.527
Synth 2.977
Natural Product Likeliness 1.418
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.034
HIA 0.009
CACO-2 -4.273
MDCK 0.0000342
BBB 0.976
PPB 0.849843
VDSS 1.022
FU 0.183985
CYP1A2-inh 0.141
CYP1A2-sub 0.761
CYP2c19-inh 0.023
CYP2c19-sub 0.835
CYP2c9-inh 0.021
CYP2c9-sub 0.612
CYP2d6-inh 0.015
CYP2d6-sub 0.541
CYP3a4-inh 0.025
CYP3a4-sub 0.313
CL 11.549
T12 0.386
hERG 0.019
Ames 0.031
ROA 0.084
SkinSen 0.44
Carcinogencity 0.134
EI 0.948
Respiratory 0.36
NR-Aromatase 0.003
Antiviral No
Prediction 0.951497