Chemoinformaics analysis of 3-METHYLBUTYL OCTANOATE
Molecular Weight | 214.349 | nRot | 9 |
Heavy Atom Molecular Weight | 188.141 | nRig | 1 |
Exact Molecular Weight | 214.193 | nRing | 0 |
Solubility: LogS | -5.037 | nHRing | 0 |
Solubility: LogP | 4.825 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 40.6506 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.429 |
Synth | 1.799 |
Natural Product Likeliness | 0.345 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.42 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.382 |
MDCK | 0.0000233 |
BBB | 0.373 |
PPB | 0.957732 |
VDSS | 0.591 |
FU | 0.0339233 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.282 |
CYP2c19-inh | 0.781 |
CYP2c19-sub | 0.342 |
CYP2c9-inh | 0.745 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.243 |
CYP3a4-sub | 0.16 |
CL | 10.55 |
T12 | 0.553 |
hERG | 0.087 |
Ames | 0.005 |
ROA | 0.058 |
SkinSen | 0.92 |
Carcinogencity | 0.169 |
EI | 0.982 |
Respiratory | 0.47 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.774385 |