Chemoinformaics analysis of Spirost-5,15(27)-Dien-1beta,3beta,11alpha-Triol
Molecular Weight | 444.612 | nRot | 0 |
Heavy Atom Molecular Weight | 404.292 | nRig | 31 |
Exact Molecular Weight | 444.288 | nRing | 6 |
Solubility: LogS | -4.475 | nHRing | 2 |
Solubility: LogP | 2.699 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 75.7717 |
nHD | 3 | BPOL | 43.6003 |
QED | 0.498 |
Synth | 5.803 |
Natural Product Likeliness | 3.64 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.07 |
CACO-2 | -4.807 |
MDCK | 0.000064 |
BBB | 0.928 |
PPB | 0.565936 |
VDSS | 2.016 |
FU | 0.281832 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.212 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.68 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.092 |
CYP3a4-sub | 0.321 |
CL | 18.326 |
T12 | 0.054 |
hERG | 0.01 |
Ames | 0.055 |
ROA | 0.954 |
SkinSen | 0.032 |
Carcinogencity | 0.916 |
EI | 0.008 |
Respiratory | 0.875 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.758941 |