Chemoinformaics analysis of [(1S,2S,5R)-5-METHYL-2-PROPAN-2-YLCYCLOHEXYL] ACETATE
Molecular Weight | 198.306 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 7 |
Exact Molecular Weight | 198.162 | nRing | 1 |
Solubility: LogS | -3.805 | nHRing | 0 |
Solubility: LogP | 3.564 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 36.3134 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.637 |
Synth | 3.141 |
Natural Product Likeliness | 1.542 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.441 |
MDCK | 0.0000224 |
BBB | 0.81 |
PPB | 0.872709 |
VDSS | 1.037 |
FU | 0.102984 |
CYP1A2-inh | 0.117 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.395 |
CL | 6.67 |
T12 | 0.318 |
hERG | 0.012 |
Ames | 0.023 |
ROA | 0.015 |
SkinSen | 0.697 |
Carcinogencity | 0.193 |
EI | 0.893 |
Respiratory | 0.078 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.644033 |