Chemoinformaics analysis of Nona-1,3-diene
Molecular Weight | 124.227 | nRot | 5 |
Heavy Atom Molecular Weight | 108.099 | nRig | 2 |
Exact Molecular Weight | 124.125 | nRing | 0 |
Solubility: LogS | -4 | nHRing | 0 |
Solubility: LogP | 4.289 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | 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 | 9 | 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 | 25.6987 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.389 |
Synth | 2.499 |
Natural Product Likeliness | 2.431 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.372 |
MDCK | 0.0000195 |
BBB | 0.992 |
PPB | 0.874 |
VDSS | 1.137 |
FU | 0.1251 |
CYP1A2-inh | 0.754 |
CYP1A2-sub | 0.787 |
CYP2c19-inh | 0.258 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.127 |
CYP2d6-sub | 0.81 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.291 |
CL | 5.45 |
T12 | 0.467 |
hERG | 0.02 |
Ames | 0.212 |
ROA | 0.338 |
SkinSen | 0.962 |
Carcinogencity | 0.759 |
EI | 0.989 |
Respiratory | 0.962 |
NR-Aromatase | 0.057 |
Antiviral | No |
Prediction | 0.952747 |