Chemoinformaics analysis of ETHYL 4-BROMO-3-PHENYLBUT-2-ENOATE
Molecular Weight | 269.138 | nRot | 4 |
Heavy Atom Molecular Weight | 256.034 | nRig | 8 |
Exact Molecular Weight | 268.01 | nRing | 1 |
Solubility: LogS | -3.617 | nHRing | 0 |
Solubility: LogP | 3.446 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 33.3623 |
nHD | 0 | BPOL | 17.0257 |
QED | 0.477 |
Synth | 2.258 |
Natural Product Likeliness | -0.015 |
NR-PPAR-gamma | 0.174 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.186 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.238 |
MDCK | 0.0000399 |
BBB | 0.903 |
PPB | 0.914123 |
VDSS | 1.971 |
FU | 0.104477 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.577 |
CYP2c19-inh | 0.965 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.93 |
CYP2c9-sub | 0.278 |
CYP2d6-inh | 0.407 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.391 |
CYP3a4-sub | 0.25 |
CL | 3.105 |
T12 | 0.749 |
hERG | 0.069 |
Ames | 0.523 |
ROA | 0.205 |
SkinSen | 0.964 |
Carcinogencity | 0.343 |
EI | 0.981 |
Respiratory | 0.96 |
NR-Aromatase | 0.035 |
Antiviral | No |
Prediction | 0.643911 |