Chemoinformaics analysis of Agavasaponin H
Molecular Weight | 1521.61 | nRot | 22 |
Heavy Atom Molecular Weight | 1408.71 | nRig | 67 |
Exact Molecular Weight | 1520.69 | nRing | 12 |
Solubility: LogS | 0.404 | nHRing | 8 |
Solubility: LogP | -3.91 | No. of Aliphatic Rings | 12 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 217 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 105 | No. of Aromatic Carbocycles | 0 |
nHetero | 37 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 112 | No. of Saturated Hetero Cycles | 8 |
No. of Carbon atom | 68 | No. of Saturated Rings | 12 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 37 | No. of Arom Bond | 0 |
nHA | 37 | APOL | 217.915 |
nHD | 21 | BPOL | 139.267 |
QED | 0.045 |
Synth | 6.594 |
Natural Product Likeliness | 1.628 |
NR-PPAR-gamma | 0.48 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.117 |
Pgp-sub | 0.261 |
HIA | 1 |
CACO-2 | -6.302 |
MDCK | 0.00599037 |
BBB | 0.197 |
PPB | 0.137526 |
VDSS | -1.094 |
FU | 0.146627 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | -1.004 |
T12 | 0.016 |
hERG | 0.007 |
Ames | 0.036 |
ROA | 0.922 |
SkinSen | 0 |
Carcinogencity | 0.013 |
EI | 0 |
Respiratory | 0.001 |
NR-Aromatase | 0.705 |
Antiviral | Yes |
Prediction | 0.850667 |