Chemoinformaics analysis of Shatavarin I
Molecular Weight | 1067.23 | nRot | 15 |
Heavy Atom Molecular Weight | 980.538 | nRig | 48 |
Exact Molecular Weight | 1066.56 | nRing | 9 |
Solubility: LogS | -1.026 | nHRing | 5 |
Solubility: LogP | -1.426 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 160 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 74 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 51 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 160.96 |
nHD | 14 | BPOL | 101.9 |
QED | 0.073 |
Synth | 6.792 |
Natural Product Likeliness | 1.971 |
NR-PPAR-gamma | 0.124 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.628 |
Pgp-sub | 0.09 |
HIA | 1 |
CACO-2 | -6.259 |
MDCK | 0.000663752 |
BBB | 0.118 |
PPB | 0.352671 |
VDSS | -0.312 |
FU | 0.105391 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.006 |
CL | 0.268 |
T12 | 0.042 |
hERG | 0.041 |
Ames | 0.064 |
ROA | 0.882 |
SkinSen | 0.002 |
Carcinogencity | 0.017 |
EI | 0.001 |
Respiratory | 0.011 |
NR-Aromatase | 0.677 |
Antiviral | Yes |
Prediction | 0.831564 |