Alternatived Products of [ 218924-25-5 ]
Product Details of [ 218924-25-5 ]
CAS No. : | 218924-25-5 |
MDL No. : | MFCD03453551 |
Formula : |
C13H11NO4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
245.23
|
Pubchem ID : | - |
Synonyms : |
Heat Shock Protein Inhibitor I;Hsp Inhibitor I
|
Chemical Name : | 3-(Benzo[d][1,3]dioxol-5-ylmethylene)-2-oxopyrrolidine-1-carbaldehyde |
Calculated chemistry of [ 218924-25-5 ]
Physicochemical Properties
Num. heavy atoms : |
18 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.23 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
67.31 |
TPSA : |
55.84 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) : |
-6.76 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.22 |
Log Po/w (XLOGP3) : |
1.46 |
Log Po/w (WLOGP) : |
0.7 |
Log Po/w (MLOGP) : |
1.36 |
Log Po/w (SILICOS-IT) : |
2.08 |
Consensus Log Po/w : |
1.56 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.39 |
Solubility : |
0.988 mg/ml ; 0.00403 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.24 |
Solubility : |
1.41 mg/ml ; 0.00577 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.47 |
Solubility : |
0.833 mg/ml ; 0.0034 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.63 |
Safety of [ 218924-25-5 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
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