Alternatived Products of [ 2095432-75-8 ]
Product Details of [ 2095432-75-8 ]
CAS No. : | 2095432-75-8 |
MDL No. : | MFCD26142942 |
Formula : |
C19H19ClN4O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XZOFNDFDGVAIEH-UHFFFAOYSA-N |
M.W : |
386.83
|
Pubchem ID : | 122705993 |
Synonyms : |
Wnt Agonist 1;AMBMP;AMBMP hydrochloride;BML-284;BML-284 hydrochloride
|
Chemical Name : | N4-(Benzo[d][1,3]dioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine hydrochloride |
Calculated chemistry of [ 2095432-75-8 ]
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.16 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
105.19 |
TPSA : |
91.52 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.88 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
3.91 |
Log Po/w (WLOGP) : |
3.54 |
Log Po/w (MLOGP) : |
2.03 |
Log Po/w (SILICOS-IT) : |
2.71 |
Consensus Log Po/w : |
2.44 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.86 |
Solubility : |
0.00528 mg/ml ; 0.0000136 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.53 |
Solubility : |
0.00114 mg/ml ; 0.00000295 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.62 |
Solubility : |
0.0000917 mg/ml ; 0.000000237 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.02 |
Safety of [ 2095432-75-8 ]