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 |