Alternatived Products of [ 550-99-2 ]
Product Details of [ 550-99-2 ]
CAS No. : | 550-99-2 |
MDL No. : | MFCD00012554 |
Formula : |
C14H15ClN2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
246.74
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | 2-(Naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole hydrochloride |
Calculated chemistry of [ 550-99-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.21 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
81.91 |
TPSA : |
24.39 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.77 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.87 |
Log Po/w (WLOGP) : |
2.42 |
Log Po/w (MLOGP) : |
3.05 |
Log Po/w (SILICOS-IT) : |
4.0 |
Consensus Log Po/w : |
2.47 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.48 |
Solubility : |
0.0815 mg/ml ; 0.00033 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.04 |
Solubility : |
0.224 mg/ml ; 0.000909 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.4 |
Solubility : |
0.000985 mg/ml ; 0.00000399 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.62 |