Chemoinformaics analysis of (Z)-2-hexenal
Molecular Weight | 98.145 | nRot | 3 |
Heavy Atom Molecular Weight | 88.065 | nRig | 1 |
Exact Molecular Weight | 98.0732 | nRing | 0 |
Solubility: LogS | -4.462 | nHRing | 0 |
Solubility: LogP | 4.583 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 17.4899 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.442 |
Synth | 1.816 |
Natural Product Likeliness | 0.405 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.398 |
MDCK | 0.0000219 |
BBB | 0.768 |
PPB | 0.883877 |
VDSS | 1 |
FU | 0.137341 |
CYP1A2-inh | 0.939 |
CYP1A2-sub | 0.585 |
CYP2c19-inh | 0.717 |
CYP2c19-sub | 0.647 |
CYP2c9-inh | 0.507 |
CYP2c9-sub | 0.781 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.187 |
CL | 6.568 |
T12 | 0.345 |
hERG | 0.086 |
Ames | 0.005 |
ROA | 0.05 |
SkinSen | 0.683 |
Carcinogencity | 0.144 |
EI | 0.981 |
Respiratory | 0.481 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.952376 |