Chemoinformaics analysis of Stigmast-5-ene
Molecular Weight | 398.719 | nRot | 6 |
Heavy Atom Molecular Weight | 348.319 | nRig | 20 |
Exact Molecular Weight | 398.391 | nRing | 4 |
Solubility: LogS | -7.425 | nHRing | 0 |
Solubility: LogP | 8.857 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 81.7697 |
nHD | 0 | BPOL | 50.1604 |
QED | 0.391 |
Synth | 4.281 |
Natural Product Likeliness | 2.454 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.115 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.809 |
MDCK | 0.00000507 |
BBB | 0.562 |
PPB | 0.975248 |
VDSS | 3.942 |
FU | 0.0123954 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.48 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.379 |
CYP3a4-inh | 0.222 |
CYP3a4-sub | 0.758 |
CL | 11.892 |
T12 | 0.007 |
hERG | 0.104 |
Ames | 0.026 |
ROA | 0.032 |
SkinSen | 0.167 |
Carcinogencity | 0.038 |
EI | 0.012 |
Respiratory | 0.36 |
NR-Aromatase | 0.058 |
Antiviral | No |
Prediction | 0.733676 |