Chemoinformaics analysis of BENZYL 2-HYDROXYBENZOATE
Molecular Weight | 228.247 | nRot | 3 |
Heavy Atom Molecular Weight | 216.151 | nRig | 6 |
Exact Molecular Weight | 228.079 | nRing | 2 |
Solubility: LogS | -3.861 | nHRing | 0 |
Solubility: LogP | 5.67 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | 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 | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 33.7875 |
nHD | 1 | BPOL | 14.6425 |
QED | 0.466 |
Synth | 2.892 |
Natural Product Likeliness | 0.981 |
NR-PPAR-gamma | 0.311 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.815 |
MDCK | 0.0000293 |
BBB | 0.192 |
PPB | 0.993532 |
VDSS | 2.724 |
FU | 0.0205723 |
CYP1A2-inh | 0.614 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.26 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.484 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.145 |
CYP2d6-sub | 0.384 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.042 |
CL | 7.998 |
T12 | 0.714 |
hERG | 0.005 |
Ames | 0.015 |
ROA | 0.097 |
SkinSen | 0.766 |
Carcinogencity | 0.607 |
EI | 0.862 |
Respiratory | 0.617 |
NR-Aromatase | 0.469 |
Antiviral | No |
Prediction | 0.707475 |