Alternatived Products of [ 1290541-46-6 ]
Product Details of [ 1290541-46-6 ]
CAS No. : 1290541-46-6
MDL No. :
Formula :
C22 H17 N3 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : GEKDQXSPTHHANP-OUKQBFOZSA-N
M.W :
339.39
Pubchem ID : 5738263
Synonyms :
Chemical Name : (E)-3-Benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4(3H)-one
Calculated chemistry of [ 1290541-46-6 ]
Physicochemical Properties
Num. heavy atoms :
26
Num. arom. heavy atoms :
22
Fraction Csp3 :
0.05
Num. rotatable bonds :
4
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
104.92
TPSA :
47.78 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.97 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.86
Log Po/w (XLOGP3) :
3.38
Log Po/w (WLOGP) :
3.79
Log Po/w (MLOGP) :
3.38
Log Po/w (SILICOS-IT) :
4.46
Consensus Log Po/w :
3.57
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.44
Solubility :
0.0124 mg/ml ; 0.0000367 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.06
Solubility :
0.0294 mg/ml ; 0.0000867 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-7.53
Solubility :
0.00000995 mg/ml ; 0.0000000293 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.96
Safety of [ 1290541-46-6 ]
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 [ 1290541-46-6 ]
* 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 [ 1290541-46-6 ]