Chemoinformaics analysis of 9-Tetradecenal
Molecular Weight | 210.361 | nRot | 11 |
Heavy Atom Molecular Weight | 184.153 | nRig | 1 |
Exact Molecular Weight | 210.198 | nRing | 0 |
Solubility: LogS | -0.764 | nHRing | 0 |
Solubility: LogP | 1.101 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 41.5186 |
nHD | 0 | BPOL | 26.9514 |
QED | 0.485 |
Synth | 1.729 |
Natural Product Likeliness | 0.472 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.165 |
MDCK | 0.000039 |
BBB | 0.998 |
PPB | 0.235635 |
VDSS | 0.856 |
FU | 0.849843 |
CYP1A2-inh | 0.876 |
CYP1A2-sub | 0.232 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.722 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.191 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.345 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.267 |
CL | 7.309 |
T12 | 0.773 |
hERG | 0.019 |
Ames | 0.02 |
ROA | 0.027 |
SkinSen | 0.351 |
Carcinogencity | 0.155 |
EI | 0.993 |
Respiratory | 0.067 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.79991 |