N-(3-chlorophenyl)naphthalene-1-carboxamide
IUPAC name: N-(3-chlorophenyl)naphthalene-1-carboxamide
CAS Number: 551926-04-6
Class: amide
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
Clc1cccc(c1)NC(=O)c1cccc2c1cccc2
Physicochemical Properties
| Formula |
C17H12ClNO |
| Molecular wieght(g/mol) |
281.74 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
83.17 |
| TPSA (square Angstrom) |
29.10 |
Lipophilicity
| iLOGP |
2.58 |
| XLOGP3 |
4.63 |
| WLOGP |
4.55 |
| MLOGP |
4.34 |
| Silicos-IT LOGP |
4.28 |
| Consensus LOGP |
4.08 |
Water Solubility
| ESOL |
|
| LogS |
-4.90 |
Solubility(mg/ml) |
3.57E-03 |
Solubility(mol/l) |
1.27E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.97 |
Solubility(mg/ml) |
3.04E-03 |
Solubility(mol/l) |
1.08E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-7.20 |
Solubility(mg/ml) |
1.77E-05 |
Solubility(mol/l) |
6.27E-08 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.73 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.54 |
