Chemoinformaics analysis of Fraxinol
Molecular Weight | 222.196 | nRot | 2 |
Heavy Atom Molecular Weight | 212.116 | nRig | 12 |
Exact Molecular Weight | 222.053 | nRing | 2 |
Solubility: LogS | -2.311 | nHRing | 1 |
Solubility: LogP | 1.181 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 29.0479 |
nHD | 1 | BPOL | 16.1081 |
QED | 0.78 |
Synth | 2.237 |
Natural Product Likeliness | 1.291 |
NR-PPAR-gamma | 0.767 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.014 |
HIA | 0.01 |
CACO-2 | -4.797 |
MDCK | 0.0000214 |
BBB | 0.214 |
PPB | 0.775513 |
VDSS | 0.77 |
FU | 0.215604 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.411 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.187 |
CYP2d6-sub | 0.828 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.412 |
CL | 11.203 |
T12 | 0.843 |
hERG | 0.134 |
Ames | 0.056 |
ROA | 0.235 |
SkinSen | 0.576 |
Carcinogencity | 0.252 |
EI | 0.863 |
Respiratory | 0.096 |
NR-Aromatase | 0.58 |
Antiviral | No |
Prediction | 0.690856 |