Chemoinformaics analysis of (E)-DODEC-2-EN-1-OL
Molecular Weight | 184.323 | nRot | 9 |
Heavy Atom Molecular Weight | 160.131 | nRig | 1 |
Exact Molecular Weight | 184.183 | nRing | 0 |
Solubility: LogS | -3.698 | nHRing | 0 |
Solubility: LogP | 3.868 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | 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 | 24 | 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 | 36.845 |
nHD | 1 | BPOL | 24.077 |
QED | 0.471 |
Synth | 2.479 |
Natural Product Likeliness | 0.774 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.258 |
MDCK | 0.0000268 |
BBB | 0.873 |
PPB | 0.686583 |
VDSS | 1.093 |
FU | 0.260121 |
CYP1A2-inh | 0.961 |
CYP1A2-sub | 0.476 |
CYP2c19-inh | 0.716 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.639 |
CYP2c9-sub | 0.425 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.321 |
CL | 11.029 |
T12 | 0.328 |
hERG | 0.036 |
Ames | 0.007 |
ROA | 0.055 |
SkinSen | 0.604 |
Carcinogencity | 0.128 |
EI | 0.981 |
Respiratory | 0.428 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.536767 |