Hydrocyanic acid
IUPAC NAme: -
CAS Number: 74-90-8
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 8 |
กระเบาใหญ่ |
- |
Hydnocarpus anthelminthicus Pierre ex Laness. |
Achariaceae |
| 15 |
กระทิง |
- |
Calophyllum inophyllum L. |
Guttiferae |
2D Structure
Compound Properties
Smile
C#N
Physicochemical Properties
| Formula |
CHN |
| Molecular wieght(g/mol) |
27.03 |
| Num. of Heavy atoms |
2 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
6.67 |
| TPSA (square Angstrom) |
23.79 |
Lipophilicity
| iLOGP |
0.95 |
| XLOGP3 |
0.07 |
| WLOGP |
0.14 |
| MLOGP |
-1.01 |
| Silicos-IT LOGP |
-0.21 |
| Consensus LOGP |
-0.01 |
Water Solubility
| ESOL |
|
| LogS |
-0.05 |
Solubility(mg/ml) |
2.40E+01 |
Solubility(mol/l) |
8.88E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.12 |
Solubility(mg/ml) |
2.03E+01 |
Solubility(mol/l) |
7.53E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.36 |
Solubility(mg/ml) |
6.18E+01 |
Solubility(mol/l) |
2.29E+00 |
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) |
-6.42 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.73 |
