Chemoinformaics analysis of 1,3,6-Octatriene
Molecular Weight | 108.184 | nRot | 3 |
Heavy Atom Molecular Weight | 96.088 | nRig | 6 |
Exact Molecular Weight | 108.094 | nRing | 0 |
Solubility: LogS | -1.984 | nHRing | 0 |
Solubility: LogP | 2.749 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 21.3615 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.575 |
Synth | 3.575 |
Natural Product Likeliness | 2.22 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.241 |
MDCK | 0.0000187 |
BBB | 0.958 |
PPB | 0.90378 |
VDSS | 1.559 |
FU | 0.124501 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.332 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.246 |
CL | 6.149 |
T12 | 0.418 |
hERG | 0.005 |
Ames | 0.008 |
ROA | 0.022 |
SkinSen | 0.106 |
Carcinogencity | 0.356 |
EI | 0.963 |
Respiratory | 0.036 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.955708 |