Alternatived Products of [ 1123231-07-1 ]
Product Details of [ 1123231-07-1 ]
CAS No. : 1123231-07-1
MDL No. : MFCD20527803
Formula :
C20 H22 N4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QHLITPHIARVDJI-UHFFFAOYSA-N
M.W :
318.42
Pubchem ID : 25199517
Synonyms :
BML-WN110;Dkk1 Inhibitor;WAY-262611 dihydrochloride WAY 262611 dihydrochloride;WAY 262611 dihydrochloride;WAY262611 2HCl;Dickkopf-1 Inhibitor
Calculated chemistry of [ 1123231-07-1 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
16
Fraction Csp3 :
0.3
Num. rotatable bonds :
3
Num. H-bond acceptors :
3.0
Num. H-bond donors :
1.0
Molar Refractivity :
101.94
TPSA :
55.04 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.84 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.96
Log Po/w (XLOGP3) :
3.38
Log Po/w (WLOGP) :
3.09
Log Po/w (MLOGP) :
2.62
Log Po/w (SILICOS-IT) :
3.2
Consensus Log Po/w :
3.05
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.24
Solubility :
0.0184 mg/ml ; 0.0000577 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.21
Solubility :
0.0194 mg/ml ; 0.000061 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.37
Solubility :
0.000137 mg/ml ; 0.000000432 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.96
Safety of [ 1123231-07-1 ]
Application In Synthesis of [ 1123231-07-1 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 1123231-07-1 ]
Downstream synthetic route of [ 1123231-07-1 ]