Chemoinformaics analysis of 4-Hydroxybenzyl alcohol
Molecular Weight | 124.139 | nRot | 1 |
Heavy Atom Molecular Weight | 116.075 | nRig | 2 |
Exact Molecular Weight | 124.052 | nRing | 1 |
Solubility: LogS | -4.791 | nHRing | 0 |
Solubility: LogP | 6.291 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 18.6283 |
nHD | 2 | BPOL | 8.02566 |
QED | 0.356 |
Synth | 2.04 |
Natural Product Likeliness | 1.045 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.86 |
MDCK | 0.0000255 |
BBB | 0.214 |
PPB | 0.983933 |
VDSS | 0.531 |
FU | 0.0138496 |
CYP1A2-inh | 0.256 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.331 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.02 |
CL | 2.586 |
T12 | 0.673 |
hERG | 0.027 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.943 |
Carcinogencity | 0.099 |
EI | 0.978 |
Respiratory | 0.672 |
NR-Aromatase | 0.11 |
Antiviral | No |
Prediction | 0.905779 |