Chemoinformaics analysis of Shatavarin IV
Molecular Weight | 887.07 | nRot | 8 |
Heavy Atom Molecular Weight | 812.478 | nRig | 48 |
Exact Molecular Weight | 886.493 | nRing | 9 |
Solubility: LogS | -2.652 | nHRing | 5 |
Solubility: LogP | 1.046 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 138.127 |
nHD | 9 | BPOL | 88.1253 |
QED | 0.149 |
Synth | 6.675 |
Natural Product Likeliness | 2.379 |
NR-PPAR-gamma | 0.019 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.329 |
Pgp-sub | 0.018 |
HIA | 0.967 |
CACO-2 | -5.738 |
MDCK | 0.000167491 |
BBB | 0.05 |
PPB | 0.779255 |
VDSS | 0.075 |
FU | 0.0801418 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.034 |
CL | 0.512 |
T12 | 0.033 |
hERG | 0.061 |
Ames | 0.098 |
ROA | 0.882 |
SkinSen | 0.012 |
Carcinogencity | 0.031 |
EI | 0.002 |
Respiratory | 0.172 |
NR-Aromatase | 0.61 |
Antiviral | Yes |
Prediction | 0.852533 |