Chemoinformaics analysis of Strospeside
Molecular Weight | 550.689 | nRot | 4 |
Heavy Atom Molecular Weight | 504.321 | nRig | 31 |
Exact Molecular Weight | 550.314 | nRing | 6 |
Solubility: LogS | -3.503 | nHRing | 2 |
Solubility: LogP | 2.257 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 87.9905 |
nHD | 4 | BPOL | 53.9595 |
QED | 0.358 |
Synth | 5.389 |
Natural Product Likeliness | 2.663 |
NR-PPAR-gamma | 0.189 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.073 |
HIA | 0.918 |
CACO-2 | -5.182 |
MDCK | 0.0000602 |
BBB | 0.16 |
PPB | 0.92593 |
VDSS | 1.344 |
FU | 0.0698015 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.654 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.616 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.293 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.192 |
CL | 8.962 |
T12 | 0.053 |
hERG | 0.093 |
Ames | 0.05 |
ROA | 0.975 |
SkinSen | 0.052 |
Carcinogencity | 0.045 |
EI | 0.004 |
Respiratory | 0.883 |
NR-Aromatase | 0.869 |
Antiviral | Yes |
Prediction | 0.615437 |