Chemoinformaics analysis of Hydrobenzoin
Molecular Weight | 214.264 | nRot | 3 |
Heavy Atom Molecular Weight | 200.152 | nRig | 12 |
Exact Molecular Weight | 214.099 | nRing | 2 |
Solubility: LogS | -2.087 | nHRing | 0 |
Solubility: LogP | 1.988 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 34.3191 |
nHD | 2 | BPOL | 14.0449 |
QED | 0.824 |
Synth | 2.242 |
Natural Product Likeliness | 0.2 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.011 |
HIA | 0.465 |
CACO-2 | -4.754 |
MDCK | 0.0000265 |
BBB | 0.531 |
PPB | 0.905721 |
VDSS | 1.297 |
FU | 0.173332 |
CYP1A2-inh | 0.159 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.198 |
CYP2c19-sub | 0.132 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.195 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.514 |
CL | 4.104 |
T12 | 0.266 |
hERG | 0.052 |
Ames | 0.026 |
ROA | 0.042 |
SkinSen | 0.062 |
Carcinogencity | 0.126 |
EI | 0.415 |
Respiratory | 0.021 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.634086 |