Chemoinformaics analysis of ARISTOIC-ACID
Molecular Weight | 341.275 | nRot | 3 |
Heavy Atom Molecular Weight | 330.187 | nRig | 22 |
Exact Molecular Weight | 341.054 | nRing | 4 |
Solubility: LogS | -4.168 | nHRing | 1 |
Solubility: LogP | 3.772 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | 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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 42.4387 |
nHD | 1 | BPOL | 18.2773 |
QED | 0.442 |
Synth | 2.58 |
Natural Product Likeliness | 0.552 |
NR-PPAR-gamma | 0.612 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.84 |
MDCK | 0.0000401 |
BBB | 0.052 |
PPB | 0.950736 |
VDSS | 0.517 |
FU | 0.0404421 |
CYP1A2-inh | 0.818 |
CYP1A2-sub | 0.406 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.66 |
CYP2c9-sub | 0.42 |
CYP2d6-inh | 0.758 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.321 |
CYP3a4-sub | 0.039 |
CL | 4.608 |
T12 | 0.46 |
hERG | 0.126 |
Ames | 0.96 |
ROA | 0.037 |
SkinSen | 0.904 |
Carcinogencity | 0.935 |
EI | 0.693 |
Respiratory | 0.946 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.710563 |