Chemoinformaics analysis of Questinol
Molecular Weight | 300.266 | nRot | 2 |
Heavy Atom Molecular Weight | 288.17 | nRig | 17 |
Exact Molecular Weight | 300.063 | nRing | 3 |
Solubility: LogS | -3.945 | nHRing | 0 |
Solubility: LogP | 2.979 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 39.5335 |
nHD | 3 | BPOL | 15.5105 |
QED | 0.329 |
Synth | 2.789 |
Natural Product Likeliness | 1.677 |
NR-PPAR-gamma | 0.925 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.004 |
HIA | 0.535 |
CACO-2 | -5.224 |
MDCK | 0.00000462 |
BBB | 0.003 |
PPB | 0.936603 |
VDSS | 0.553 |
FU | 0.101093 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.556 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.403 |
CYP2c9-sub | 0.662 |
CYP2d6-inh | 0.108 |
CYP2d6-sub | 0.194 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.041 |
CL | 8.433 |
T12 | 0.867 |
hERG | 0.013 |
Ames | 0.454 |
ROA | 0.023 |
SkinSen | 0.915 |
Carcinogencity | 0.028 |
EI | 0.929 |
Respiratory | 0.754 |
NR-Aromatase | 0.35 |
Antiviral | Yes |
Prediction | 0.813073 |