Chemoinformaics analysis of (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Molecular Weight | 204.357 | nRot | 6 |
Heavy Atom Molecular Weight | 180.165 | nRig | 6 |
Exact Molecular Weight | 204.188 | nRing | 0 |
Solubility: LogS | -1.147 | nHRing | 0 |
Solubility: LogP | 1.853 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 15 | 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 | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.623 |
Synth | 3.607 |
Natural Product Likeliness | 0.751 |
NR-PPAR-gamma | 0.114 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.831 |
MDCK | 0.0000197 |
BBB | 0.043 |
PPB | 0.925649 |
VDSS | 0.69 |
FU | 0.0872742 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.627 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.167 |
CL | 13.686 |
T12 | 0.875 |
hERG | 0.001 |
Ames | 0.021 |
ROA | 0.906 |
SkinSen | 0.648 |
Carcinogencity | 0.894 |
EI | 0.892 |
Respiratory | 0.627 |
NR-Aromatase | 0.409 |
Antiviral | Yes |
Prediction | 0.739961 |