Chemoinformaics analysis of (1R,2S,5R)-5-METHYL-2-PROPAN-2-YLCYCLOHEXAN-1-OL
Molecular Weight | 156.269 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 156.151 | nRing | 1 |
Solubility: LogS | -2.73 | nHRing | 0 |
Solubility: LogP | 3.022 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | 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 | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 30.8379 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.618 |
Synth | 3.353 |
Natural Product Likeliness | 1.864 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.04 |
HIA | 0.005 |
CACO-2 | -4.323 |
MDCK | 0.0000273 |
BBB | 0.832 |
PPB | 0.822564 |
VDSS | 1.132 |
FU | 0.12294 |
CYP1A2-inh | 0.25 |
CYP1A2-sub | 0.707 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.373 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.307 |
CL | 14.327 |
T12 | 0.354 |
hERG | 0.026 |
Ames | 0.02 |
ROA | 0.039 |
SkinSen | 0.281 |
Carcinogencity | 0.083 |
EI | 0.939 |
Respiratory | 0.293 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.905283 |