Chemoinformaics analysis of 2,3-Dimethylbenzoic acid
Molecular Weight | 150.177 | nRot | 1 |
Heavy Atom Molecular Weight | 140.097 | nRig | 7 |
Exact Molecular Weight | 150.068 | nRing | 1 |
Solubility: LogS | -2.485 | nHRing | 0 |
Solubility: LogP | 2.82 | 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 | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 23.3019 |
nHD | 1 | BPOL | 10.9001 |
QED | 0.664 |
Synth | 1.49 |
Natural Product Likeliness | -0.696 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.061 |
HIA | 0.004 |
CACO-2 | -4.646 |
MDCK | 0.000024 |
BBB | 0.27 |
PPB | 0.803847 |
VDSS | 0.33 |
FU | 0.130312 |
CYP1A2-inh | 0.186 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.214 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.149 |
CL | 3.371 |
T12 | 0.853 |
hERG | 0.038 |
Ames | 0.012 |
ROA | 0.69 |
SkinSen | 0.212 |
Carcinogencity | 0.041 |
EI | 0.996 |
Respiratory | 0.046 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.848647 |