Chemoinformaics analysis of 23-Keto-Spirostanol
Molecular Weight | 430.629 | nRot | 1 |
Heavy Atom Molecular Weight | 388.293 | nRig | 31 |
Exact Molecular Weight | 430.308 | nRing | 6 |
Solubility: LogS | -5.778 | nHRing | 2 |
Solubility: LogP | 5.238 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 76.3033 |
nHD | 1 | BPOL | 46.4747 |
QED | 0.638 |
Synth | 5.438 |
Natural Product Likeliness | 2.577 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.934 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.9 |
MDCK | 0.0000403 |
BBB | 0.962 |
PPB | 0.969616 |
VDSS | 1.226 |
FU | 0.0184919 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.536 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.145 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.735 |
CYP3a4-inh | 0.14 |
CYP3a4-sub | 0.691 |
CL | 21.622 |
T12 | 0.054 |
hERG | 0.023 |
Ames | 0.065 |
ROA | 0.855 |
SkinSen | 0.667 |
Carcinogencity | 0.055 |
EI | 0.01 |
Respiratory | 0.775 |
NR-Aromatase | 0.773 |
Antiviral | Yes |
Prediction | 0.764116 |