Chemoinformaics analysis of 4-PROP-2-ENYLPHENOL
Molecular Weight | 134.178 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 1 |
Exact Molecular Weight | 134.073 | nRing | 1 |
Solubility: LogS | -4.688 | nHRing | 0 |
Solubility: LogP | 4.647 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 22.4999 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.454 |
Synth | 2.424 |
Natural Product Likeliness | 0.727 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.336 |
MDCK | 0.0000217 |
BBB | 0.677 |
PPB | 0.87762 |
VDSS | 1.066 |
FU | 0.0931808 |
CYP1A2-inh | 0.948 |
CYP1A2-sub | 0.555 |
CYP2c19-inh | 0.791 |
CYP2c19-sub | 0.703 |
CYP2c9-inh | 0.789 |
CYP2c9-sub | 0.632 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.244 |
CYP3a4-sub | 0.26 |
CL | 10.082 |
T12 | 0.232 |
hERG | 0.053 |
Ames | 0.006 |
ROA | 0.066 |
SkinSen | 0.776 |
Carcinogencity | 0.11 |
EI | 0.979 |
Respiratory | 0.6 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.909329 |