Chemoinformaics analysis of 2,3-Butanediol
Molecular Weight | 90.122 | nRot | 1 |
Heavy Atom Molecular Weight | 80.042 | nRig | 7 |
Exact Molecular Weight | 90.0681 | nRing | 0 |
Solubility: LogS | -2.041 | nHRing | 0 |
Solubility: LogP | 1.513 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 14.9519 |
nHD | 2 | BPOL | 10.0321 |
QED | 0.567 |
Synth | 1.531 |
Natural Product Likeliness | 0.056 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.884 |
HIA | 0.009 |
CACO-2 | -5.093 |
MDCK | 0.0000434 |
BBB | 0.719 |
PPB | 0.429016 |
VDSS | 0.267 |
FU | 0.646711 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.216 |
CYP2c9-sub | 0.103 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.105 |
CL | 6.663 |
T12 | 0.805 |
hERG | 0.077 |
Ames | 0.034 |
ROA | 0.149 |
SkinSen | 0.41 |
Carcinogencity | 0.034 |
EI | 0.989 |
Respiratory | 0.975 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.967242 |