Chemoinformaics analysis of (E,E)-Dodecanal
Molecular Weight | 394.684 | nRot | 21 |
Heavy Atom Molecular Weight | 344.284 | nRig | 2 |
Exact Molecular Weight | 394.381 | nRing | 0 |
Solubility: LogS | -5.402 | nHRing | 0 |
Solubility: LogP | 5.815 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 78.3636 |
nHD | 0 | BPOL | 51.8964 |
QED | 0.275 |
Synth | 2.185 |
Natural Product Likeliness | 1.484 |
NR-PPAR-gamma | 0.106 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.657 |
MDCK | 0.0000201 |
BBB | 0.925 |
PPB | 0.968897 |
VDSS | 2.017 |
FU | 0.0221415 |
CYP1A2-inh | 0.91 |
CYP1A2-sub | 0.29 |
CYP2c19-inh | 0.661 |
CYP2c19-sub | 0.416 |
CYP2c9-inh | 0.341 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.112 |
CYP2d6-sub | 0.35 |
CYP3a4-inh | 0.342 |
CYP3a4-sub | 0.09 |
CL | 2.535 |
T12 | 0.261 |
hERG | 0.051 |
Ames | 0.205 |
ROA | 0.255 |
SkinSen | 0.976 |
Carcinogencity | 0.469 |
EI | 0.964 |
Respiratory | 0.965 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.56498 |