Chemoinformaics analysis of 2-Phenylethanol
Molecular Weight | 122.167 | nRot | 2 |
Heavy Atom Molecular Weight | 112.087 | nRig | 6 |
Exact Molecular Weight | 122.073 | nRing | 1 |
Solubility: LogS | -1.196 | nHRing | 0 |
Solubility: LogP | 1.372 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | 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 | 8 | 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 | 20.8299 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.625 |
Synth | 1.273 |
Natural Product Likeliness | 0.268 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.011 |
CACO-2 | -4.168 |
MDCK | 0.0000262 |
BBB | 0.966 |
PPB | 0.531251 |
VDSS | 4.266 |
FU | 0.372892 |
CYP1A2-inh | 0.829 |
CYP1A2-sub | 0.534 |
CYP2c19-inh | 0.248 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.181 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.363 |
CL | 10.085 |
T12 | 0.826 |
hERG | 0.046 |
Ames | 0.035 |
ROA | 0.02 |
SkinSen | 0.628 |
Carcinogencity | 0.303 |
EI | 0.994 |
Respiratory | 0.025 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.913905 |