Chemoinformaics analysis of Methyl o- (Bromochloroacetyl)benzoate
Molecular Weight | 291.528 | nRot | 3 |
Heavy Atom Molecular Weight | 283.464 | nRig | 8 |
Exact Molecular Weight | 289.935 | nRing | 1 |
Solubility: LogS | -3.438 | nHRing | 0 |
Solubility: LogP | 2.544 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 29.6703 |
nHD | 0 | BPOL | 13.3877 |
QED | 0.488 |
Synth | 2.675 |
Natural Product Likeliness | -0.195 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.397 |
MDCK | 0.0000357 |
BBB | 0.432 |
PPB | 0.92744 |
VDSS | 0.712 |
FU | 0.0291751 |
CYP1A2-inh | 0.941 |
CYP1A2-sub | 0.835 |
CYP2c19-inh | 0.755 |
CYP2c19-sub | 0.668 |
CYP2c9-inh | 0.733 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.469 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.421 |
CL | 5.277 |
T12 | 0.496 |
hERG | 0.008 |
Ames | 0.976 |
ROA | 0.084 |
SkinSen | 0.93 |
Carcinogencity | 0.779 |
EI | 0.991 |
Respiratory | 0.859 |
NR-Aromatase | 0.136 |
Antiviral | No |
Prediction | 0.894712 |