Chemoinformaics analysis of Dimethyloctatriene
Molecular Weight | 136.238 | nRot | 3 |
Heavy Atom Molecular Weight | 120.11 | nRig | 3 |
Exact Molecular Weight | 136.125 | nRing | 0 |
Solubility: LogS | -2.958 | nHRing | 0 |
Solubility: LogP | 3.02 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 27.3687 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.521 |
Synth | 3.085 |
Natural Product Likeliness | 2.643 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.236 |
MDCK | 0.0000194 |
BBB | 0.739 |
PPB | 0.826796 |
VDSS | 1.785 |
FU | 0.202366 |
CYP1A2-inh | 0.745 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.617 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.907 |
CYP2d6-sub | 0.942 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.252 |
CL | 3.492 |
T12 | 0.498 |
hERG | 0.055 |
Ames | 0.019 |
ROA | 0.025 |
SkinSen | 0.933 |
Carcinogencity | 0.392 |
EI | 0.993 |
Respiratory | 0.904 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.944956 |