N-1,N-1-dimethyl-N-2-N-pentylformamidine
IUPAC name: N,N-dimethyl-N'-phenylmethanimidamide
CAS Number: 1783-25-1
Class: imidamide
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
CN(/C=N/c1ccccc1)C
Physicochemical Properties
| Formula |
C9H12N2 |
| Molecular wieght(g/mol) |
148.20 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.22 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
48.16 |
| TPSA (square Angstrom) |
15.60 |
Lipophilicity
| iLOGP |
2.15 |
| XLOGP3 |
1.58 |
| WLOGP |
1.91 |
| MLOGP |
2.25 |
| Silicos-IT LOGP |
1.72 |
| Consensus LOGP |
1.92 |
Water Solubility
| ESOL |
|
| LogS |
-2.03 |
Solubility(mg/ml) |
1.40E+00 |
Solubility(mol/l) |
9.42E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-1.52 |
Solubility(mg/ml) |
4.49E+00 |
Solubility(mol/l) |
3.03E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.58 |
Solubility(mg/ml) |
3.89E-01 |
Solubility(mol/l) |
2.62E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.08 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.38 |
