Chemoinformaics analysis of Z,Z,Z-1,4,6,9-Nonadecatetraene
Molecular Weight | 260.465 | nRot | 13 |
Heavy Atom Molecular Weight | 228.209 | nRig | 4 |
Exact Molecular Weight | 260.25 | nRing | 0 |
Solubility: LogS | -4.705 | nHRing | 0 |
Solubility: LogP | 6.532 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 53.0674 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.195 |
Synth | 2.774 |
Natural Product Likeliness | 1.656 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.024 |
CACO-2 | -4.729 |
MDCK | 0.0000326 |
BBB | 0.774 |
PPB | 1.00098 |
VDSS | 3.213 |
FU | 0.00915426 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.759 |
CYP2c19-sub | 0.619 |
CYP2c9-inh | 0.405 |
CYP2c9-sub | 0.277 |
CYP2d6-inh | 0.885 |
CYP2d6-sub | 0.463 |
CYP3a4-inh | 0.941 |
CYP3a4-sub | 0.21 |
CL | 7.073 |
T12 | 0.825 |
hERG | 0.611 |
Ames | 0.363 |
ROA | 0.022 |
SkinSen | 0.974 |
Carcinogencity | 0.444 |
EI | 0.976 |
Respiratory | 0.971 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.588101 |