Chemoinformaics analysis of STIGMASTANE
Molecular Weight | 400.735 | nRot | 6 |
Heavy Atom Molecular Weight | 348.319 | nRig | 20 |
Exact Molecular Weight | 400.407 | nRing | 4 |
Solubility: LogS | -7.506 | nHRing | 0 |
Solubility: LogP | 8.955 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | 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 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 83.1032 |
nHD | 0 | BPOL | 52.1668 |
QED | 0.417 |
Synth | 4.228 |
Natural Product Likeliness | 2.216 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.041 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.938 |
MDCK | 0.00000551 |
BBB | 0.717 |
PPB | 0.981879 |
VDSS | 2.928 |
FU | 0.01134 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.346 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.446 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.54 |
CYP3a4-inh | 0.172 |
CYP3a4-sub | 0.683 |
CL | 14.456 |
T12 | 0.009 |
hERG | 0.314 |
Ames | 0.027 |
ROA | 0.028 |
SkinSen | 0.945 |
Carcinogencity | 0.009 |
EI | 0.033 |
Respiratory | 0.214 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.742757 |