Chemoinformaics analysis of Saponin H
Molecular Weight | 650.85 | nRot | 7 |
Heavy Atom Molecular Weight | 592.386 | nRig | 32 |
Exact Molecular Weight | 650.403 | nRing | 6 |
Solubility: LogS | -3.74 | nHRing | 3 |
Solubility: LogP | 3.454 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 106.814 |
nHD | 5 | BPOL | 65.998 |
QED | 0.12 |
Synth | 6.12 |
Natural Product Likeliness | 2.973 |
NR-PPAR-gamma | 0.496 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.986 |
Pgp-sub | 0.227 |
HIA | 0.788 |
CACO-2 | -5.235 |
MDCK | 0.0000399 |
BBB | 0.033 |
PPB | 0.909979 |
VDSS | 0.948 |
FU | 0.0613077 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.853 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.164 |
CL | 2.305 |
T12 | 0.053 |
hERG | 0.008 |
Ames | 0.07 |
ROA | 0.48 |
SkinSen | 0.025 |
Carcinogencity | 0.012 |
EI | 0.004 |
Respiratory | 0.758 |
NR-Aromatase | 0.707 |
Antiviral | Yes |
Prediction | 0.835707 |