Alternatived Products of [ 1139-83-9 ]
Product Details of [ 1139-83-9 ]
CAS No. : | 1139-83-9 |
MDL No. : | MFCD00034338 |
Formula : |
C13H8O3
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | WXUQMTRHPNOXBV-UHFFFAOYSA-N |
M.W : |
212.20
|
Pubchem ID : | 5380406 |
Synonyms : |
|
Chemical Name : | 3-Hydroxy-6H-benzo[c]chromen-6-one |
Calculated chemistry of [ 1139-83-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
16 |
Num. arom. heavy atoms : |
14 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
62.01 |
TPSA : |
50.44 ?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) : |
-5.69 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.81 |
Log Po/w (XLOGP3) : |
2.68 |
Log Po/w (WLOGP) : |
2.65 |
Log Po/w (MLOGP) : |
2.26 |
Log Po/w (SILICOS-IT) : |
2.98 |
Consensus Log Po/w : |
2.48 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.49 |
Solubility : |
0.0684 mg/ml ; 0.000322 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.39 |
Solubility : |
0.0862 mg/ml ; 0.000406 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.72 |
Solubility : |
0.00406 mg/ml ; 0.0000191 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.75 |
Safety of [ 1139-83-9 ]
Signal Word: | Warning |
Class: | |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | |
Hazard Statements: | H302 |
Packing Group: | |
GHS Pictogram: |
|