Chemoinformaics analysis of Methyl N-acetylanthranilate
Molecular Weight | 193.202 | nRot | 2 |
Heavy Atom Molecular Weight | 182.114 | nRig | 8 |
Exact Molecular Weight | 193.074 | nRing | 1 |
Solubility: LogS | -2.101 | nHRing | 0 |
Solubility: LogP | 1.276 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 27.5407 |
nHD | 1 | BPOL | 15.0773 |
QED | 0.723 |
Synth | 1.468 |
Natural Product Likeliness | -0.964 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.112 |
HIA | 0.005 |
CACO-2 | -4.416 |
MDCK | 0.0000255 |
BBB | 0.815 |
PPB | 0.189195 |
VDSS | 0.787 |
FU | 0.725638 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.899 |
CYP2c19-inh | 0.351 |
CYP2c19-sub | 0.708 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.627 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.456 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.383 |
CL | 7.378 |
T12 | 0.891 |
hERG | 0.017 |
Ames | 0.174 |
ROA | 0.015 |
SkinSen | 0.409 |
Carcinogencity | 0.037 |
EI | 0.546 |
Respiratory | 0.045 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.866507 |