Chemoinformaics analysis of Methyl anthranilate
Molecular Weight | 151.165 | nRot | 1 |
Heavy Atom Molecular Weight | 142.093 | nRig | 7 |
Exact Molecular Weight | 151.063 | nRing | 1 |
Solubility: LogS | -2.073 | nHRing | 0 |
Solubility: LogP | 1.817 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 22.0651 |
nHD | 1 | BPOL | 11.0629 |
QED | 0.482 |
Synth | 1.514 |
Natural Product Likeliness | -0.221 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.947 |
HIA | 0.004 |
CACO-2 | -4.481 |
MDCK | 0.0000509 |
BBB | 0.988 |
PPB | 0.575777 |
VDSS | 1.02 |
FU | 0.444593 |
CYP1A2-inh | 0.948 |
CYP1A2-sub | 0.749 |
CYP2c19-inh | 0.675 |
CYP2c19-sub | 0.683 |
CYP2c9-inh | 0.253 |
CYP2c9-sub | 0.566 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.745 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.219 |
CL | 8.392 |
T12 | 0.704 |
hERG | 0.056 |
Ames | 0.063 |
ROA | 0.034 |
SkinSen | 0.42 |
Carcinogencity | 0.096 |
EI | 0.991 |
Respiratory | 0.844 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.881744 |