folic acid
IUPAC name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CAS Number: 59-30-3
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(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N
Physicochemical Properties
| Formula |
C19H19N7O6 |
| Molecular wieght(g/mol) |
441.40 |
| Num. of Heavy atoms |
32 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.21 |
| Num. of Rotatable bonds |
10 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
6 |
| Molar Refractivity |
111.92 |
| TPSA (square Angstrom) |
213.28 |
Lipophilicity
| iLOGP |
0.04 |
| XLOGP3 |
-1.08 |
| WLOGP |
-0.38 |
| MLOGP |
-1.03 |
| Silicos-IT LOGP |
0.24 |
| Consensus LOGP |
-0.44 |
Water Solubility
| ESOL |
|
| LogS |
-1.61 |
Solubility(mg/ml) |
1.09E+01 |
Solubility(mol/l) |
2.48E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.91 |
Solubility(mg/ml) |
5.44E-01 |
Solubility(mol/l) |
1.23E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.60 |
Solubility(mg/ml) |
1.12E-02 |
Solubility(mol/l) |
2.54E-05 |
Class |
Moderately 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) |
-9.76 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.43 |
