Thiamine
IUPAC name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride
CAS Number: 59-43-8
Class: Vitamin
Mushrooms contain this compound
3 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
Physicochemical Properties
| Formula |
C12H17N4OS |
| Molecular wieght(g/mol) |
265.35 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
11 |
| Fraction Csp3 |
0.42 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
73.26 |
| TPSA (square Angstrom) |
104.15 |
Lipophilicity
| iLOGP |
-1.60 |
| XLOGP3 |
1.02 |
| WLOGP |
0.62 |
| MLOGP |
0.05 |
| Silicos-IT LOGP |
2.54 |
| Consensus LOGP |
0.53 |
Water Solubility
| ESOL |
|
| LogS |
-2.32 |
Solubility(mg/ml) |
1.28E+00 |
Solubility(mol/l) |
4.83E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.80 |
Solubility(mg/ml) |
4.24E-01 |
Solubility(mol/l) |
1.60E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.30 |
Solubility(mg/ml) |
1.32E-01 |
Solubility(mol/l) |
4.99E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.19 |
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 |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
2.99 |
