Chemoinformaics analysis of 1-NONENE
Molecular Weight | 126.243 | nRot | 6 |
Heavy Atom Molecular Weight | 108.099 | nRig | 1 |
Exact Molecular Weight | 126.141 | nRing | 0 |
Solubility: LogS | -4.756 | nHRing | 0 |
Solubility: LogP | 4.726 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | 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 | 18 | 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 | 27.0323 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.377 |
Synth | 1.846 |
Natural Product Likeliness | 1.129 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.384 |
MDCK | 0.0000188 |
BBB | 0.996 |
PPB | 0.937901 |
VDSS | 1.169 |
FU | 0.0738571 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.64 |
CYP2c19-inh | 0.577 |
CYP2c19-sub | 0.582 |
CYP2c9-inh | 0.352 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.077 |
CYP2d6-sub | 0.716 |
CYP3a4-inh | 0.293 |
CYP3a4-sub | 0.148 |
CL | 6.397 |
T12 | 0.348 |
hERG | 0.029 |
Ames | 0.017 |
ROA | 0.048 |
SkinSen | 0.94 |
Carcinogencity | 0.159 |
EI | 0.989 |
Respiratory | 0.349 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.942793 |