Alternatived Products of [ 435278-06-1 ]
Product Details of [ 435278-06-1 ]
CAS No. : | 435278-06-1 |
MDL No. : | MFCD27922898 |
Formula : |
C9H5ClFN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BKYLDYWBJSOIMD-UHFFFAOYSA-N |
M.W : | 181.59 |
Pubchem ID : | 17859895 |
Synonyms : |
|
Calculated chemistry of [ 435278-06-1 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
46.71 |
TPSA : |
12.89 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.16 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.11 |
Log Po/w (XLOGP3) : |
3.16 |
Log Po/w (WLOGP) : |
3.45 |
Log Po/w (MLOGP) : |
2.83 |
Log Po/w (SILICOS-IT) : |
3.5 |
Consensus Log Po/w : |
3.01 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.57 |
Solubility : |
0.0485 mg/ml ; 0.000267 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.1 |
Solubility : |
0.144 mg/ml ; 0.000792 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.59 |
Solubility : |
0.00461 mg/ml ; 0.0000254 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.71 |
Safety of [ 435278-06-1 ]