Chemoinformaics analysis of 2-(4-METHYLCYCLOHEX-3-EN-1-YL)PROPAN-2-YL FORMATE
Molecular Weight | 182.263 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 182.131 | nRing | 1 |
Solubility: LogS | -2.894 | nHRing | 0 |
Solubility: LogP | 3.85 | 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 | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.9763 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.495 |
Synth | 3.727 |
Natural Product Likeliness | 2.143 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.343 |
MDCK | 0.0000309 |
BBB | 0.998 |
PPB | 0.788601 |
VDSS | 2.79 |
FU | 0.153374 |
CYP1A2-inh | 0.4 |
CYP1A2-sub | 0.239 |
CYP2c19-inh | 0.247 |
CYP2c19-sub | 0.609 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.661 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.298 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.239 |
CL | 7.017 |
T12 | 0.501 |
hERG | 0.004 |
Ames | 0.003 |
ROA | 0.017 |
SkinSen | 0.605 |
Carcinogencity | 0.956 |
EI | 0.818 |
Respiratory | 0.707 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.801566 |