Chemoinformaics analysis of 1-(4-Methylphenyl)ethanol
Molecular Weight | 136.194 | nRot | 1 |
Heavy Atom Molecular Weight | 124.098 | nRig | 6 |
Exact Molecular Weight | 136.089 | nRing | 1 |
Solubility: LogS | -1.429 | nHRing | 0 |
Solubility: LogP | 1.857 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | 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 | 12 | 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 | 23.8335 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.626 |
Synth | 1.927 |
Natural Product Likeliness | -0.204 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.089 |
HIA | 0.004 |
CACO-2 | -4.235 |
MDCK | 0.0000212 |
BBB | 0.902 |
PPB | 0.65553 |
VDSS | 1.681 |
FU | 0.366 |
CYP1A2-inh | 0.694 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.448 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.758 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.495 |
CL | 6.838 |
T12 | 0.698 |
hERG | 0.033 |
Ames | 0.025 |
ROA | 0.13 |
SkinSen | 0.106 |
Carcinogencity | 0.136 |
EI | 0.98 |
Respiratory | 0.021 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.918613 |