Alternatived Products of [ 694433-59-5 ]
Product Details of [ 694433-59-5 ]
CAS No. : | 694433-59-5 |
MDL No. : | MFCD11045901 |
Formula : |
C20H21N3O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WGZOTBUYUFBEPZ-UHFFFAOYSA-N |
M.W : |
335.40
|
Pubchem ID : | 9858940 |
Synonyms : |
|
Chemical Name : | 2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)-1H-imidazol-5-yl)-6-methylpyridine |
Calculated chemistry of [ 694433-59-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.3 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
97.55 |
TPSA : |
60.03 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.31 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.1 |
Log Po/w (XLOGP3) : |
4.27 |
Log Po/w (WLOGP) : |
4.47 |
Log Po/w (MLOGP) : |
2.06 |
Log Po/w (SILICOS-IT) : |
5.16 |
Consensus Log Po/w : |
3.81 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.91 |
Solubility : |
0.00408 mg/ml ; 0.0000122 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.24 |
Solubility : |
0.00192 mg/ml ; 0.00000572 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.22 |
Solubility : |
0.0000203 mg/ml ; 0.0000000607 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.4 |
Safety of [ 694433-59-5 ]