Chemoinformaics analysis of Agavasaponin D
Molecular Weight | 1195.31 | nRot | 13 |
Heavy Atom Molecular Weight | 1104.59 | nRig | 61 |
Exact Molecular Weight | 1194.57 | nRing | 11 |
Solubility: LogS | -2.677 | nHRing | 7 |
Solubility: LogP | -0.276 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 173 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 83 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 56 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 175.185 |
nHD | 14 | BPOL | 111.989 |
QED | 0.078 |
Synth | 7.689 |
Natural Product Likeliness | 1.989 |
NR-PPAR-gamma | 0.019 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.376 |
MDCK | 0.000862818 |
BBB | 0.157 |
PPB | 0.406901 |
VDSS | -0.296 |
FU | 0.188626 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.034 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.001 |
CL | -0.009 |
T12 | 0.786 |
hERG | 0.786 |
Ames | 0.086 |
ROA | 0.317 |
SkinSen | 0.955 |
Carcinogencity | 0.084 |
EI | 0.006 |
Respiratory | 0.977 |
NR-Aromatase | 0.661 |
Antiviral | Yes |
Prediction | 0.868696 |