Alternatived Products of [ 1028327-66-3 ]
Product Details of [ 1028327-66-3 ]
CAS No. : 1028327-66-3
MDL No. : MFCD13187037
Formula :
C15 H19 N5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : NIJGWJIOMPHDBP-UHFFFAOYSA-N
M.W :
269.34
Pubchem ID : 25129523
Synonyms :
Chemical Name : 4-(4-Methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
Calculated chemistry of [ 1028327-66-3 ]
Physicochemical Properties
Num. heavy atoms :
20
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.33
Num. rotatable bonds :
2
Num. H-bond acceptors :
3.0
Num. H-bond donors :
1.0
Molar Refractivity :
88.13
TPSA :
58.28 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.68 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.56
Log Po/w (XLOGP3) :
1.78
Log Po/w (WLOGP) :
0.72
Log Po/w (MLOGP) :
1.47
Log Po/w (SILICOS-IT) :
1.23
Consensus Log Po/w :
1.55
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.94
Solubility :
0.307 mg/ml ; 0.00114 mol/l
Class :
Soluble
Log S (Ali) :
-2.62
Solubility :
0.643 mg/ml ; 0.00239 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.98
Solubility :
0.0282 mg/ml ; 0.000105 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.59
Safety of [ 1028327-66-3 ]