Chemoinformaics analysis of Benzene, (1E,3E)-1,3-hexadienyl-
Molecular Weight | 158.244 | nRot | 3 |
Heavy Atom Molecular Weight | 144.132 | nRig | 8 |
Exact Molecular Weight | 158.11 | nRing | 1 |
Solubility: LogS | -4.214 | nHRing | 0 |
Solubility: LogP | 4.38 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | 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 | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 29.3751 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.589 |
Synth | 2.095 |
Natural Product Likeliness | 1.054 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.113 |
Pgp-sub | 0.13 |
HIA | 0.004 |
CACO-2 | -4.587 |
MDCK | 0.0000242 |
BBB | 0.509 |
PPB | 0.968183 |
VDSS | 1.928 |
FU | 0.0263693 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.332 |
CYP2c19-sub | 0.853 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.268 |
CL | 7.717 |
T12 | 0.59 |
hERG | 0.281 |
Ames | 0.834 |
ROA | 0.322 |
SkinSen | 0.972 |
Carcinogencity | 0.288 |
EI | 0.988 |
Respiratory | 0.963 |
NR-Aromatase | 0.058 |
Antiviral | No |
Prediction | 0.712408 |