Chemoinformaics analysis of BENZYL ETHER
Molecular Weight | 198.265 | nRot | 4 |
Heavy Atom Molecular Weight | 184.153 | nRig | 12 |
Exact Molecular Weight | 198.104 | nRing | 2 |
Solubility: LogS | -3.745 | nHRing | 0 |
Solubility: LogP | 3.195 | 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 | 15 | No. of Aromatic Carbocycles | 2 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 12 |
nHA | 1 | APOL | 33.5171 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.731 |
Synth | 1.253 |
Natural Product Likeliness | -0.352 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.047 |
HIA | 0.003 |
CACO-2 | -4.395 |
MDCK | 0.0000576 |
BBB | 0.732 |
PPB | 0.953478 |
VDSS | 1.01 |
FU | 0.054318 |
CYP1A2-inh | 0.857 |
CYP1A2-sub | 0.251 |
CYP2c19-inh | 0.91 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.486 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.311 |
CL | 9.153 |
T12 | 0.669 |
hERG | 0.195 |
Ames | 0.107 |
ROA | 0.042 |
SkinSen | 0.738 |
Carcinogencity | 0.636 |
EI | 0.989 |
Respiratory | 0.027 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.65329 |