Chemoinformaics analysis of Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
Molecular Weight | 228.332 | nRot | 3 |
Heavy Atom Molecular Weight | 204.14 | nRig | 7 |
Exact Molecular Weight | 228.173 | nRing | 1 |
Solubility: LogS | -2.125 | nHRing | 0 |
Solubility: LogP | 2.507 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.119 |
nHD | 1 | BPOL | 26.681 |
QED | 0.751 |
Synth | 3.939 |
Natural Product Likeliness | 1.104 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.017 |
HIA | 0.006 |
CACO-2 | -4.523 |
MDCK | 0.0000206 |
BBB | 0.545 |
PPB | 0.891406 |
VDSS | 1.207 |
FU | 0.0818337 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.426 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.61 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.307 |
CL | 8.099 |
T12 | 0.783 |
hERG | 0.018 |
Ames | 0.024 |
ROA | 0.043 |
SkinSen | 0.403 |
Carcinogencity | 0.113 |
EI | 0.836 |
Respiratory | 0.737 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.810429 |