Chemoinformaics analysis of Chebulinicacid
Molecular Weight | 956.68 | nRot | 9 |
Heavy Atom Molecular Weight | 924.424 | nRig | 48 |
Exact Molecular Weight | 956.113 | nRing | 7 |
Solubility: LogS | -2.822 | nHRing | 3 |
Solubility: LogP | 1.012 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 4 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | 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 | 111.461 |
nHD | 13 | BPOL | 50.3306 |
QED | 0.042 |
Synth | 6.853 |
Natural Product Likeliness | 1.033 |
NR-PPAR-gamma | 0.51 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.997 |
CACO-2 | -6.995 |
MDCK | 0.00000728 |
BBB | 0.001 |
PPB | 0.822008 |
VDSS | 0.43 |
FU | 0.329171 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.015 |
CYP2c9-inh | 0.367 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.001 |
CL | 6.324 |
T12 | 0.982 |
hERG | 0.006 |
Ames | 0.066 |
ROA | 0.001 |
SkinSen | 0.911 |
Carcinogencity | 0.019 |
EI | 0.91 |
Respiratory | 0.001 |
NR-Aromatase | 0.242 |
Antiviral | Yes |
Prediction | 0.733005 |