2,3-Butanediol
IUPAC NAme: -
CAS Number: 106449-15-4
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 11 |
กระแจะ |
- |
Hesperethusa crenulata (Roxb.) Roem. |
Rutaceae |
2D Structure
Compound Properties
Smile
CC(C)(O)C(O)CC1=CNC2=C1C=CC=C2
Physicochemical Properties
| Formula |
C13H17NO2 |
| Molecular wieght(g/mol) |
219.28 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.38 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
64.85 |
| TPSA (square Angstrom) |
56.25 |
Lipophilicity
| iLOGP |
1.98 |
| XLOGP3 |
1.57 |
| WLOGP |
1.84 |
| MLOGP |
1.23 |
| Silicos-IT LOGP |
2.63 |
| Consensus LOGP |
1.85 |
Water Solubility
| ESOL |
|
| LogS |
-2.41 |
Solubility(mg/ml) |
8.59E-01 |
Solubility(mol/l) |
3.92E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.36 |
Solubility(mg/ml) |
9.54E-01 |
Solubility(mol/l) |
4.35E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.42 |
Solubility(mg/ml) |
8.39E-02 |
Solubility(mol/l) |
3.83E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.52 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.39 |
