Chemoinformaics analysis of 1,5,7-Octatrien-3-ol
Molecular Weight | 124.183 | nRot | 4 |
Heavy Atom Molecular Weight | 112.087 | nRig | 3 |
Exact Molecular Weight | 124.089 | nRing | 0 |
Solubility: LogS | -0.757 | nHRing | 0 |
Solubility: LogP | 1.57 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 22.1635 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.446 |
Synth | 4.087 |
Natural Product Likeliness | 3.022 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.01 |
CACO-2 | -4.45 |
MDCK | 0.0000317 |
BBB | 0.983 |
PPB | 0.456258 |
VDSS | 1.174 |
FU | 0.603863 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.309 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.722 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.819 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.266 |
CL | 7.008 |
T12 | 0.762 |
hERG | 0.01 |
Ames | 0.285 |
ROA | 0.766 |
SkinSen | 0.933 |
Carcinogencity | 0.859 |
EI | 0.984 |
Respiratory | 0.956 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.956486 |