Chemoinformaics analysis of (Z) 7 tetradecenal
Molecular Weight | 210.361 | nRot | 11 |
Heavy Atom Molecular Weight | 184.153 | nRig | 2 |
Exact Molecular Weight | 210.198 | nRing | 0 |
Solubility: LogS | -4.487 | nHRing | 0 |
Solubility: LogP | 5.124 | 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 | 0.275 |
Synth | 2.307 |
Natural Product Likeliness | 1.418 |
NR-PPAR-gamma | 0.663 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.004 |
HIA | 0.005 |
CACO-2 | -4.594 |
MDCK | 0.0000152 |
BBB | 0.986 |
PPB | 0.858227 |
VDSS | 2.699 |
FU | 0.0512866 |
CYP1A2-inh | 0.812 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.45 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.34 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.201 |
CYP2d6-sub | 0.296 |
CYP3a4-inh | 0.355 |
CYP3a4-sub | 0.062 |
CL | 5.1 |
T12 | 0.292 |
hERG | 0.184 |
Ames | 0.034 |
ROA | 0.012 |
SkinSen | 0.979 |
Carcinogencity | 0.336 |
EI | 0.97 |
Respiratory | 0.932 |
NR-Aromatase | 0.232 |
Antiviral | Yes |
Prediction | 0.79991 |