Chemoinformaics analysis of STIGMAST-5-ENE-3-BETA-7-ALPHA-DIOL
Molecular Weight | 638.933 | nRot | 10 |
Heavy Atom Molecular Weight | 580.469 | nRig | 34 |
Exact Molecular Weight | 638.434 | nRing | 6 |
Solubility: LogS | -5.357 | nHRing | 0 |
Solubility: LogP | 8.697 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 43 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 113.692 |
nHD | 0 | BPOL | 63.394 |
QED | 0.192 |
Synth | 4.665 |
Natural Product Likeliness | 1.779 |
NR-PPAR-gamma | 0.032 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.939 |
MDCK | 0.0000106 |
BBB | 0.002 |
PPB | 1.0311 |
VDSS | 2.054 |
FU | 0.006679 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.167 |
CYP2c19-sub | 0.327 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.88 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.192 |
CYP3a4-sub | 0.782 |
CL | 7.306 |
T12 | 0.005 |
hERG | 0.056 |
Ames | 0.015 |
ROA | 0.759 |
SkinSen | 0.026 |
Carcinogencity | 0.056 |
EI | 0.006 |
Respiratory | 0.666 |
NR-Aromatase | 0.408 |
Antiviral | Yes |
Prediction | 0.813175 |