Niacinamide
IUPAC name: pyridine-3-carboxamide
CAS Number: 98-92-0
Class: Vitamin
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
NC(=O)c1cccnc1
Physicochemical Properties
| Formula |
C6H6N2O |
| Molecular wieght(g/mol) |
122.12 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
32.33 |
| TPSA (square Angstrom) |
55.98 |
Lipophilicity
| iLOGP |
0.70 |
| XLOGP3 |
-0.37 |
| WLOGP |
0.18 |
| MLOGP |
-0.43 |
| Silicos-IT LOGP |
0.52 |
| Consensus LOGP |
0.12 |
Water Solubility
| ESOL |
|
| LogS |
-0.79 |
Solubility(mg/ml) |
1.97E+01 |
Solubility(mol/l) |
1.62E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.34 |
Solubility(mg/ml) |
5.55E+01 |
Solubility(mol/l) |
4.54E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.57 |
Solubility(mg/ml) |
3.30E+00 |
Solubility(mol/l) |
2.70E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-7.31 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.00 |
