Chemoinformaics analysis of 9-OCTADECENAL
Molecular Weight | 266.469 | nRot | 15 |
Heavy Atom Molecular Weight | 232.197 | nRig | 2 |
Exact Molecular Weight | 266.261 | nRing | 0 |
Solubility: LogS | -6.229 | nHRing | 0 |
Solubility: LogP | 7.119 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 53.533 |
nHD | 0 | BPOL | 34.977 |
QED | 0.195 |
Synth | 2.237 |
Natural Product Likeliness | 1.044 |
NR-PPAR-gamma | 0.663 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.755 |
MDCK | 0.0000116 |
BBB | 0.799 |
PPB | 0.961324 |
VDSS | 3.803 |
FU | 0.0168921 |
CYP1A2-inh | 0.361 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.396 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.212 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.391 |
CYP2d6-sub | 0.181 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.04 |
CL | 4.113 |
T12 | 0.143 |
hERG | 0.268 |
Ames | 0.019 |
ROA | 0.009 |
SkinSen | 0.983 |
Carcinogencity | 0.183 |
EI | 0.946 |
Respiratory | 0.932 |
NR-Aromatase | 0.318 |
Antiviral | Yes |
Prediction | 0.626783 |