Chemoinformaics analysis of (2E,6E)-Nona-2,6-dien-1-ol
Molecular Weight | 140.226 | nRot | 5 |
Heavy Atom Molecular Weight | 124.098 | nRig | 2 |
Exact Molecular Weight | 140.12 | nRing | 0 |
Solubility: LogS | -3.192 | nHRing | 0 |
Solubility: LogP | 2.28 | 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 | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 26.5007 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.459 |
Synth | 2.918 |
Natural Product Likeliness | 2.313 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.385 |
MDCK | 0.000184871 |
BBB | 0.357 |
PPB | 0.857285 |
VDSS | 0.642 |
FU | 0.0730846 |
CYP1A2-inh | 0.361 |
CYP1A2-sub | 0.359 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.148 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.808 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.131 |
CL | 4.512 |
T12 | 0.917 |
hERG | 0.012 |
Ames | 0.002 |
ROA | 0.011 |
SkinSen | 0.942 |
Carcinogencity | 0.05 |
EI | 0.988 |
Respiratory | 0.032 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.944614 |