Chemoinformaics analysis of METHYL ACETATE
Molecular Weight | 74.079 | nRot | 0 |
Heavy Atom Molecular Weight | 68.031 | nRig | 1 |
Exact Molecular Weight | 74.0368 | nRing | 0 |
Solubility: LogS | 0.691 | nHRing | 0 |
Solubility: LogP | 0.113 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | 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 | 10.6148 |
nHD | 0 | BPOL | 8.62324 |
QED | 0.383 |
Synth | 1.736 |
Natural Product Likeliness | 0.536 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.005 |
CACO-2 | -4.297 |
MDCK | 0.000138485 |
BBB | 0.99 |
PPB | 0.126858 |
VDSS | 0.726 |
FU | 0.850758 |
CYP1A2-inh | 0.433 |
CYP1A2-sub | 0.419 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.221 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.431 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.314 |
CL | 6.788 |
T12 | 0.808 |
hERG | 0.008 |
Ames | 0.04 |
ROA | 0.071 |
SkinSen | 0.351 |
Carcinogencity | 0.082 |
EI | 0.989 |
Respiratory | 0.037 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.979226 |