N-[3-methylaminopropyl]aziridine
IUPAC name: 3-(aziridin-1-yl)--methylpropan-1-amine
CAS Number: CID_547048
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
CNCCCN1CC1
Physicochemical Properties
| Formula |
C6H14N2 |
| Molecular wieght(g/mol) |
114.19 |
| Num. of Heavy atoms |
8 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
38.45 |
| TPSA (square Angstrom) |
15.04 |
Lipophilicity
| iLOGP |
1.91 |
| XLOGP3 |
-0.03 |
| WLOGP |
-0.47 |
| MLOGP |
0.21 |
| Silicos-IT LOGP |
0.60 |
| Consensus LOGP |
0.45 |
Water Solubility
| ESOL |
|
| LogS |
-0.27 |
Solubility(mg/ml) |
6.20E+01 |
Solubility(mol/l) |
5.43E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
0.16 |
Solubility(mg/ml) |
1.67E+02 |
Solubility(mol/l) |
1.46E+00 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
-1.36 |
Solubility(mg/ml) |
4.95E+00 |
Solubility(mol/l) |
4.34E-02 |
Class |
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) |
-7.02 |
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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.17 |
