Alternatived Products of [ 110448-33-4 ]
Product Details of [ 110448-33-4 ]
CAS No. : | 110448-33-4 |
MDL No. : | MFCD00065524 |
Formula : |
C15H18ClIN2O2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KDDALCDYHZIZMH-UHFFFAOYSA-N |
M.W : |
452.74
|
Pubchem ID : | 9803932 |
Synonyms : |
ML-7 (hydrochloride);ML-7 hydrochloride;ML-7
|
Calculated chemistry of [ 110448-33-4 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
107.37 |
TPSA : |
57.79 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.6 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
3.47 |
Log Po/w (WLOGP) : |
3.55 |
Log Po/w (MLOGP) : |
2.51 |
Log Po/w (SILICOS-IT) : |
2.58 |
Consensus Log Po/w : |
2.42 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.04 |
Solubility : |
0.00415 mg/ml ; 0.00000917 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.37 |
Solubility : |
0.0195 mg/ml ; 0.0000431 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.63 |
Solubility : |
0.00106 mg/ml ; 0.00000233 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.13 |
Safety of [ 110448-33-4 ]