Chemoinformaics analysis of 2-Amino-3-methoxybenzoic acid
Molecular Weight | 167.164 | nRot | 2 |
Heavy Atom Molecular Weight | 158.092 | nRig | 7 |
Exact Molecular Weight | 167.058 | nRing | 1 |
Solubility: LogS | -2.337 | nHRing | 0 |
Solubility: LogP | 1.455 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 22.8671 |
nHD | 2 | BPOL | 11.0629 |
QED | 0.644 |
Synth | 1.738 |
Natural Product Likeliness | -0.037 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.903 |
HIA | 0.005 |
CACO-2 | -4.914 |
MDCK | 0.000275531 |
BBB | 0.763 |
PPB | 0.487292 |
VDSS | 0.332 |
FU | 0.597462 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.501 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.156 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.098 |
CL | 6.926 |
T12 | 0.837 |
hERG | 0.039 |
Ames | 0.022 |
ROA | 0.119 |
SkinSen | 0.33 |
Carcinogencity | 0.057 |
EI | 0.987 |
Respiratory | 0.479 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.85264 |