1H-pyrazole,3-ethyl-4,5-dihydro
IUPAC name: 3-ethyl-4,5-dihydro-1-pyrazole
CAS Number: 5920-29-6
Class: Heterocyclic
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCC1=NNCC1
Physicochemical Properties
| Formula |
C5H10N2 |
| Molecular wieght(g/mol) |
98.15 |
| Num. of Heavy atoms |
7 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
37.76 |
| TPSA (square Angstrom) |
24.39 |
Lipophilicity
| iLOGP |
1.41 |
| XLOGP3 |
0.61 |
| WLOGP |
-0.02 |
| MLOGP |
0.50 |
| Silicos-IT LOGP |
1.81 |
| Consensus LOGP |
0.86 |
Water Solubility
| ESOL |
|
| LogS |
-0.77 |
Solubility(mg/ml) |
1.68E+01 |
Solubility(mol/l) |
1.71E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.70 |
Solubility(mg/ml) |
1.97E+01 |
Solubility(mol/l) |
2.01E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.50 |
Solubility(mg/ml) |
3.08E+00 |
Solubility(mol/l) |
3.13E-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) |
-6.47 |
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 |
2.83 |
