Alternatived Products of [ 87233-62-3 ]
Product Details of [ 87233-62-3 ]
CAS No. : | 87233-62-3 |
MDL No. : | MFCD00923844 |
Formula : |
C25H34N4O9
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | FWLKKPKZQYVAFR-LVEZLNDCSA-N |
M.W : |
534.56
|
Pubchem ID : | 5282485 |
Synonyms : |
Emedastine (fumarate);Rapimine;LY188695;AL 3432A;Emedastine fumarate
|
Chemical Name : | 1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzo[d]imidazole difumarate |
Calculated chemistry of [ 87233-62-3 ]
Physicochemical Properties
Num. heavy atoms : |
38 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.4 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
11.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
146.39 |
TPSA : |
182.73 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-10.24 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.03 |
Log Po/w (XLOGP3) : |
-0.95 |
Log Po/w (WLOGP) : |
0.88 |
Log Po/w (MLOGP) : |
0.25 |
Log Po/w (SILICOS-IT) : |
1.81 |
Consensus Log Po/w : |
1.0 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
-2.14 |
Solubility : |
3.9 mg/ml ; 0.00729 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.4 |
Solubility : |
2.11 mg/ml ; 0.00396 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.86 |
Solubility : |
0.0731 mg/ml ; 0.000137 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.01 |
Safety of [ 87233-62-3 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P301+P312+P330 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|