Alternatived Products of [ 1234480-50-2 ]
Product Details of [ 1234480-50-2 ]
CAS No. : 1234480-50-2
MDL No. : MFCD18782742
Formula :
C26 H30 N6 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QAPAJIZPZGWAND-UHFFFAOYSA-N
M.W :
474.55
Pubchem ID : 46843772
Synonyms :
Chemical Name : 2-((2-Ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5,11-dimethyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one
Calculated chemistry of [ 1234480-50-2 ]
Physicochemical Properties
Num. heavy atoms :
35
Num. arom. heavy atoms :
21
Fraction Csp3 :
0.35
Num. rotatable bonds :
5
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
142.09
TPSA :
97.44 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.7 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.94
Log Po/w (XLOGP3) :
3.52
Log Po/w (WLOGP) :
3.11
Log Po/w (MLOGP) :
2.7
Log Po/w (SILICOS-IT) :
2.02
Consensus Log Po/w :
3.06
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.11
Solubility :
0.00365 mg/ml ; 0.00000769 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.25
Solubility :
0.00267 mg/ml ; 0.00000562 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.58
Solubility :
0.000124 mg/ml ; 0.000000261 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.08
Safety of [ 1234480-50-2 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 1234480-50-2 ]
* 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.
Downstream synthetic route of [ 1234480-50-2 ]