Chemoinformaics analysis of Dodec-11-en-1-al
Molecular Weight | 182.307 | nRot | 10 |
Heavy Atom Molecular Weight | 160.131 | nRig | 2 |
Exact Molecular Weight | 182.167 | nRing | 0 |
Solubility: LogS | -3.572 | nHRing | 0 |
Solubility: LogP | 4.041 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.5114 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.284 |
Synth | 2.227 |
Natural Product Likeliness | 1.215 |
NR-PPAR-gamma | 0.507 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.04 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.661 |
MDCK | 0.0000197 |
BBB | 0.995 |
PPB | 0.749526 |
VDSS | 1.566 |
FU | 0.116935 |
CYP1A2-inh | 0.684 |
CYP1A2-sub | 0.323 |
CYP2c19-inh | 0.4 |
CYP2c19-sub | 0.159 |
CYP2c9-inh | 0.231 |
CYP2c9-sub | 0.879 |
CYP2d6-inh | 0.145 |
CYP2d6-sub | 0.557 |
CYP3a4-inh | 0.403 |
CYP3a4-sub | 0.102 |
CL | 4.109 |
T12 | 0.394 |
hERG | 0.109 |
Ames | 0.43 |
ROA | 0.036 |
SkinSen | 0.978 |
Carcinogencity | 0.191 |
EI | 0.987 |
Respiratory | 0.962 |
NR-Aromatase | 0.033 |
Antiviral | No |
Prediction | 0.673379 |