Chemoinformaics analysis of (25R)-Spirost-5-en-3beta-ol acetate
Molecular Weight | 456.667 | nRot | 1 |
Heavy Atom Molecular Weight | 412.315 | nRig | 31 |
Exact Molecular Weight | 456.324 | nRing | 6 |
Solubility: LogS | -6.13 | nHRing | 2 |
Solubility: LogP | 5.836 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 80.9769 |
nHD | 0 | BPOL | 50.2171 |
QED | 0.344 |
Synth | 5.264 |
Natural Product Likeliness | 3.118 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.95 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.823 |
MDCK | 0.0000366 |
BBB | 0.657 |
PPB | 0.98353 |
VDSS | 1.634 |
FU | 0.0184771 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.739 |
CYP3a4-inh | 0.247 |
CYP3a4-sub | 0.414 |
CL | 19.18 |
T12 | 0.019 |
hERG | 0.017 |
Ames | 0.044 |
ROA | 0.675 |
SkinSen | 0.055 |
Carcinogencity | 0.261 |
EI | 0.009 |
Respiratory | 0.542 |
NR-Aromatase | 0.261 |
Antiviral | Yes |
Prediction | 0.721523 |