Chemoinformaics analysis of Akebia saponin d
Molecular Weight | 929.107 | nRot | 9 |
Heavy Atom Molecular Weight | 852.499 | nRig | 12 |
Exact Molecular Weight | 928.503 | nRing | 8 |
Solubility: LogS | -3.999 | nHRing | 3 |
Solubility: LogP | 4.619 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 141 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 143.602 |
nHD | 11 | BPOL | 87.5277 |
QED | 0.542 |
Synth | 4.19 |
Natural Product Likeliness | 1.969 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.606 |
MDCK | 0.0000192 |
BBB | 0.609 |
PPB | 0.975398 |
VDSS | 2.082 |
FU | 0.0269861 |
CYP1A2-inh | 0.221 |
CYP1A2-sub | 0.217 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.295 |
CYP2c9-sub | 0.37 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.6 |
CYP3a4-inh | 0.338 |
CYP3a4-sub | 0.51 |
CL | 4.548 |
T12 | 0.153 |
hERG | 0.006 |
Ames | 0.008 |
ROA | 0.014 |
SkinSen | 0.046 |
Carcinogencity | 0.786 |
EI | 0.157 |
Respiratory | 0.909 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.844595 |