Chemoinformaics analysis of Stigmastane-3,6-diol
Molecular Weight | 432.733 | nRot | 6 |
Heavy Atom Molecular Weight | 380.317 | nRig | 20 |
Exact Molecular Weight | 432.397 | nRing | 4 |
Solubility: LogS | -6.469 | nHRing | 0 |
Solubility: LogP | 6.559 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 84.7072 |
nHD | 2 | BPOL | 52.1668 |
QED | 0.471 |
Synth | 4.585 |
Natural Product Likeliness | 2.534 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.235 |
Pgp-sub | 0.006 |
HIA | 0.007 |
CACO-2 | -4.797 |
MDCK | 0.0000227 |
BBB | 0.759 |
PPB | 0.987337 |
VDSS | 1.509 |
FU | 0.015593 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.566 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.396 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.467 |
CYP3a4-inh | 0.127 |
CYP3a4-sub | 0.717 |
CL | 20.432 |
T12 | 0.026 |
hERG | 0.157 |
Ames | 0.032 |
ROA | 0.023 |
SkinSen | 0.861 |
Carcinogencity | 0.011 |
EI | 0.011 |
Respiratory | 0.207 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.708352 |