Alternatived Products of [ 900514-10-5 ]
Product Details of [ 900514-10-5 ]
CAS No. : | 900514-10-5 |
MDL No. : | MFCD08688599 |
Formula : |
C7H4FIN2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SKGPKXOWCGPCBE-UHFFFAOYSA-N |
M.W : |
262.02
|
Pubchem ID : | 24229225 |
Synonyms : |
|
Calculated chemistry of [ 900514-10-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
48.77 |
TPSA : |
28.68 ?2 |
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) : |
-6.44 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.73 |
Log Po/w (XLOGP3) : |
2.06 |
Log Po/w (WLOGP) : |
2.73 |
Log Po/w (MLOGP) : |
2.32 |
Log Po/w (SILICOS-IT) : |
3.42 |
Consensus Log Po/w : |
2.45 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.37 |
Solubility : |
0.112 mg/ml ; 0.000429 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.29 |
Solubility : |
1.34 mg/ml ; 0.00512 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.14 |
Solubility : |
0.0189 mg/ml ; 0.0000719 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.22 |
Safety of [ 900514-10-5 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|