Alternatived Products of [ 1956435-02-1 ]
Product Details of [ 1956435-02-1 ]
CAS No. : | 1956435-02-1 |
MDL No. : | MFCD27920773 |
Formula : |
C8H16ClNO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XSECLDXLOZPJAE-FJXQXJEOSA-N |
M.W : |
193.67
|
Pubchem ID : | 73554331 |
Synonyms : |
|
Calculated chemistry of [ 1956435-02-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.88 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
49.9 |
TPSA : |
63.32 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.05 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
-0.8 |
Log Po/w (WLOGP) : |
1.78 |
Log Po/w (MLOGP) : |
1.0 |
Log Po/w (SILICOS-IT) : |
0.68 |
Consensus Log Po/w : |
0.53 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.34 |
Solubility : |
88.8 mg/ml ; 0.458 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.05 |
Solubility : |
172.0 mg/ml ; 0.89 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.49 |
Solubility : |
62.4 mg/ml ; 0.322 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.08 |
Safety of [ 1956435-02-1 ]
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