Riboflavin
IUPAC name: 7,8-dimethyl-10-[(2,3,4)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CAS Number: 83-88-5
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
OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O
Physicochemical Properties
| Formula |
C17H20N4O6 |
| Molecular wieght(g/mol) |
376.36 |
| Num. of Heavy atoms |
27 |
| Num. of Aromatic Heavy atoms |
14 |
| Fraction Csp3 |
0.41 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
96.99 |
| TPSA (square Angstrom) |
161.56 |
Lipophilicity
| iLOGP |
1.63 |
| XLOGP3 |
-1.46 |
| WLOGP |
-1.68 |
| MLOGP |
-0.54 |
| Silicos-IT LOGP |
1.09 |
| Consensus LOGP |
-0.19 |
Water Solubility
| ESOL |
|
| LogS |
-1.31 |
Solubility(mg/ml) |
1.85E+01 |
Solubility(mol/l) |
4.93E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.43 |
Solubility(mg/ml) |
1.40E+01 |
Solubility(mol/l) |
3.72E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.62 |
Solubility(mg/ml) |
9.03E-01 |
Solubility(mol/l) |
2.40E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-9.63 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.84 |
