Chemoinformaics analysis of Spirost-25(27)-ene-1,3-diol, (1beta,3alpha,5alpha)-
Molecular Weight | 430.629 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 31 |
Exact Molecular Weight | 430.308 | nRing | 6 |
Solubility: LogS | -4.531 | nHRing | 2 |
Solubility: LogP | 4.428 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 76.3033 |
nHD | 2 | BPOL | 45.6067 |
QED | 0.548 |
Synth | 5.578 |
Natural Product Likeliness | 3.606 |
NR-PPAR-gamma | 0.067 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.104 |
Pgp-sub | 0.941 |
HIA | 0.004 |
CACO-2 | -4.774 |
MDCK | 0.0000102 |
BBB | 0.816 |
PPB | 0.503962 |
VDSS | 1.656 |
FU | 0.402256 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.75 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.8 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.368 |
CYP3a4-sub | 0.286 |
CL | 12.8 |
T12 | 0.216 |
hERG | 0.93 |
Ames | 0.079 |
ROA | 0.814 |
SkinSen | 0.949 |
Carcinogencity | 0.806 |
EI | 0.08 |
Respiratory | 0.95 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.742084 |