Chemoinformaics analysis of OCT-2-EN-1-AL
Molecular Weight | 126.199 | nRot | 5 |
Heavy Atom Molecular Weight | 112.087 | nRig | 2 |
Exact Molecular Weight | 126.104 | nRing | 0 |
Solubility: LogS | -2.317 | nHRing | 0 |
Solubility: LogP | 2.778 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | 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 | 14 | 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 | 23.4971 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.314 |
Synth | 2.447 |
Natural Product Likeliness | 2.355 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.007 |
CACO-2 | -4.344 |
MDCK | 0.0000277 |
BBB | 0.999 |
PPB | 0.7973 |
VDSS | 1.033 |
FU | 0.217946 |
CYP1A2-inh | 0.86 |
CYP1A2-sub | 0.784 |
CYP2c19-inh | 0.349 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.117 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.635 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.186 |
CL | 4.644 |
T12 | 0.671 |
hERG | 0.021 |
Ames | 0.318 |
ROA | 0.931 |
SkinSen | 0.964 |
Carcinogencity | 0.814 |
EI | 0.988 |
Respiratory | 0.962 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.95289 |