5H-1-Pyrindine
IUPAC name: 6,7-dihydro-5-cyclopenta[b]pyridine
CAS Number: 533-37-9
Class: Pyrimidine
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
c1cnc2c(c1)CCC2
Physicochemical Properties
| Formula |
C8H9N |
| Molecular wieght(g/mol) |
119.16 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.38 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
36.86 |
| TPSA (square Angstrom) |
12.89 |
Lipophilicity
| iLOGP |
1.70 |
| XLOGP3 |
1.54 |
| WLOGP |
1.57 |
| MLOGP |
1.48 |
| Silicos-IT LOGP |
2.69 |
| Consensus LOGP |
1.80 |
Water Solubility
| ESOL |
|
| LogS |
-2.04 |
Solubility(mg/ml) |
1.08E+00 |
Solubility(mol/l) |
9.07E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-1.42 |
Solubility(mg/ml) |
4.53E+00 |
Solubility(mol/l) |
3.80E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.80 |
Solubility(mg/ml) |
1.87E-01 |
Solubility(mol/l) |
1.57E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.93 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.72 |
