Chemoinformaics analysis of CHEBULINIC-ACID
Molecular Weight | 184.103 | nRot | 2 |
Heavy Atom Molecular Weight | 180.071 | nRig | 9 |
Exact Molecular Weight | 184.001 | nRing | 1 |
Solubility: LogS | -1.122 | nHRing | 1 |
Solubility: LogP | 0.728 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 19.1692 |
nHD | 2 | BPOL | 8.35283 |
QED | 0.672 |
Synth | 2.475 |
Natural Product Likeliness | 0.513 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.558 |
CACO-2 | -5.019 |
MDCK | 0.000033 |
BBB | 0.045 |
PPB | 0.60942 |
VDSS | 0.338 |
FU | 0.38823 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.015 |
CL | 1.541 |
T12 | 0.948 |
hERG | 0.045 |
Ames | 0.031 |
ROA | 0.056 |
SkinSen | 0.479 |
Carcinogencity | 0.026 |
EI | 0.99 |
Respiratory | 0.34 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.859715 |