Chemoinformaics analysis of BENZYL (E)-BUT-2-ENOATE
Molecular Weight | 176.215 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 6 |
Exact Molecular Weight | 176.084 | nRing | 1 |
Solubility: LogS | -1.276 | nHRing | 0 |
Solubility: LogP | 1.748 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 11 | 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 | 27.9755 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.647 |
Synth | 4.014 |
Natural Product Likeliness | 0.767 |
NR-PPAR-gamma | 0.04 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.099 |
HIA | 0.012 |
CACO-2 | -4.282 |
MDCK | 0.0000364 |
BBB | 0.942 |
PPB | 0.566288 |
VDSS | 1.505 |
FU | 0.485603 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.836 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.717 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.335 |
CL | 9.748 |
T12 | 0.685 |
hERG | 0.033 |
Ames | 0.015 |
ROA | 0.065 |
SkinSen | 0.574 |
Carcinogencity | 0.511 |
EI | 0.945 |
Respiratory | 0.866 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.711407 |