Chemoinformaics analysis of Wikstromol
Molecular Weight | 374.389 | nRot | 6 |
Heavy Atom Molecular Weight | 352.213 | nRig | 18 |
Exact Molecular Weight | 374.137 | nRing | 3 |
Solubility: LogS | -3.824 | nHRing | 1 |
Solubility: LogP | 2.187 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
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 | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 53.6834 |
nHD | 3 | BPOL | 28.1466 |
QED | 0.662 |
Synth | 3.363 |
Natural Product Likeliness | 1.45 |
NR-PPAR-gamma | 0.623 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.342 |
HIA | 0.011 |
CACO-2 | -4.856 |
MDCK | 0.0000156 |
BBB | 0.051 |
PPB | 0.975186 |
VDSS | 0.433 |
FU | 0.0254808 |
CYP1A2-inh | 0.719 |
CYP1A2-sub | 0.8 |
CYP2c19-inh | 0.729 |
CYP2c19-sub | 0.547 |
CYP2c9-inh | 0.807 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.731 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.872 |
CYP3a4-sub | 0.745 |
CL | 13.386 |
T12 | 0.885 |
hERG | 0.098 |
Ames | 0.248 |
ROA | 0.083 |
SkinSen | 0.847 |
Carcinogencity | 0.59 |
EI | 0.857 |
Respiratory | 0.04 |
NR-Aromatase | 0.751 |
Antiviral | No |
Prediction | 0.573444 |