Alternatived Products of [ 1616391-87-7 ]
Product Details of [ 1616391-87-7 ]
CAS No. : 1616391-87-7
MDL No. : MFCD30187524
Formula :
C22 H28 N4 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : TWKYXZSXXXKKJU-FQEVSTJZSA-N
M.W :
380.48
Pubchem ID : 117072552
Synonyms :
Calculated chemistry of [ 1616391-87-7 ]
Physicochemical Properties
Num. heavy atoms :
28
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.45
Num. rotatable bonds :
8
Num. H-bond acceptors :
4.0
Num. H-bond donors :
3.0
Molar Refractivity :
113.39
TPSA :
77.49 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.98 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.09
Log Po/w (XLOGP3) :
2.31
Log Po/w (WLOGP) :
1.47
Log Po/w (MLOGP) :
1.8
Log Po/w (SILICOS-IT) :
2.68
Consensus Log Po/w :
2.27
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.44
Solubility :
0.137 mg/ml ; 0.00036 mol/l
Class :
Soluble
Log S (Ali) :
-3.58
Solubility :
0.101 mg/ml ; 0.000266 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-5.86
Solubility :
0.000525 mg/ml ; 0.00000138 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.48
Safety of [ 1616391-87-7 ]
Application In Synthesis of [ 1616391-87-7 ]
* 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 [ 1616391-87-7 ]