Chemoinformaics analysis of Shuterone B
Molecular Weight | 370.357 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 23 |
Exact Molecular Weight | 370.105 | nRing | 4 |
Solubility: LogS | -3.709 | nHRing | 2 |
Solubility: LogP | 2.819 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 51.0163 |
nHD | 4 | BPOL | 22.3977 |
QED | 0.6 |
Synth | 4.012 |
Natural Product Likeliness | 2.624 |
NR-PPAR-gamma | 0.872 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.002 |
HIA | 0.014 |
CACO-2 | -6.031 |
MDCK | 0.00000442 |
BBB | 0.013 |
PPB | 0.977888 |
VDSS | 0.537 |
FU | 0.0253492 |
CYP1A2-inh | 0.144 |
CYP1A2-sub | 0.133 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.638 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.548 |
CYP2d6-sub | 0.434 |
CYP3a4-inh | 0.38 |
CYP3a4-sub | 0.195 |
CL | 6.65 |
T12 | 0.39 |
hERG | 0.038 |
Ames | 0.146 |
ROA | 0.688 |
SkinSen | 0.877 |
Carcinogencity | 0.582 |
EI | 0.553 |
Respiratory | 0.6 |
NR-Aromatase | 0.311 |
Antiviral | Yes |
Prediction | 0.755579 |