Alternatived Products of [ 39160-31-1 ]
Product Details of [ 39160-31-1 ]
CAS No. : | 39160-31-1 |
MDL No. : | MFCD00234055 |
Formula : |
C5H5ClFN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | QRUIPALQRYLTAF-UHFFFAOYSA-N |
M.W : |
133.55
|
Pubchem ID : | 24820326 |
Synonyms : |
|
Calculated chemistry of [ 39160-31-1 ]
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
31.16 |
TPSA : |
12.89 Ų |
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) : |
-5.77 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.9 |
Log Po/w (WLOGP) : |
2.44 |
Log Po/w (MLOGP) : |
1.24 |
Log Po/w (SILICOS-IT) : |
1.93 |
Consensus Log Po/w : |
1.5 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.42 |
Solubility : |
0.508 mg/ml ; 0.0038 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.79 |
Solubility : |
2.15 mg/ml ; 0.0161 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.22 |
Solubility : |
0.807 mg/ml ; 0.00604 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.38 |