Chemoinformaics analysis of Chebulagic Acid
Molecular Weight | 954.664 | nRot | 4 |
Heavy Atom Molecular Weight | 924.424 | nRig | 56 |
Exact Molecular Weight | 954.097 | nRing | 8 |
Solubility: LogS | -3.62 | nHRing | 4 |
Solubility: LogP | 0.921 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 4 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 27 | No. of Arom Bond | 24 |
nHA | 26 | APOL | 110.128 |
nHD | 13 | BPOL | 48.3242 |
QED | 0.051 |
Synth | 7.315 |
Natural Product Likeliness | 1.338 |
NR-PPAR-gamma | 0.271 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.998 |
CACO-2 | -6.965 |
MDCK | 0.00000497 |
BBB | 0 |
PPB | 0.856464 |
VDSS | 0.484 |
FU | 0.398247 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.018 |
CYP2c9-inh | 0.289 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.001 |
CL | 4.962 |
T12 | 0.978 |
hERG | 0.003 |
Ames | 0.075 |
ROA | 0 |
SkinSen | 0.885 |
Carcinogencity | 0.016 |
EI | 0.894 |
Respiratory | 0.001 |
NR-Aromatase | 0.271 |
Antiviral | Yes |
Prediction | 0.709689 |