Chemoinformaics analysis of Nonylglyoxal
Molecular Weight | 184.279 | nRot | 9 |
Heavy Atom Molecular Weight | 164.119 | nRig | 24 |
Exact Molecular Weight | 184.146 | nRing | 0 |
Solubility: LogS | -4.128 | nHRing | 0 |
Solubility: LogP | 5.926 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 33.3099 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.454 |
Synth | 3.384 |
Natural Product Likeliness | 2.031 |
NR-PPAR-gamma | 0.909 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.72 |
MDCK | 0.0000147 |
BBB | 0.009 |
PPB | 1.01099 |
VDSS | 0.388 |
FU | 0.00825328 |
CYP1A2-inh | 0.782 |
CYP1A2-sub | 0.603 |
CYP2c19-inh | 0.874 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.918 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.401 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.489 |
CYP3a4-sub | 0.24 |
CL | 2.402 |
T12 | 0.08 |
hERG | 0.041 |
Ames | 0.12 |
ROA | 0.885 |
SkinSen | 0.319 |
Carcinogencity | 0.832 |
EI | 0.021 |
Respiratory | 0.758 |
NR-Aromatase | 0.86 |
Antiviral | No |
Prediction | 0.724696 |