Alternatived Products of [ 186611-52-9 ]
Product Details of [ 186611-52-9 ]
CAS No. : 186611-52-9
MDL No. : MFCD00118156
Formula :
C18 H17 NO4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : JBJYTZXCZDNOJW-JLHYYAGUSA-N
M.W :
311.33
Pubchem ID : 5288600
Synonyms :
SU5607
Chemical Name : 3-(2,4,6-Ttrimethoxybenzylidene)indolin-2-one
Calculated chemistry of [ 186611-52-9 ]
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.17
Num. rotatable bonds :
4
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
91.61
TPSA :
56.79 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.2 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.9
Log Po/w (XLOGP3) :
2.81
Log Po/w (WLOGP) :
2.52
Log Po/w (MLOGP) :
1.77
Log Po/w (SILICOS-IT) :
3.54
Consensus Log Po/w :
2.71
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.66
Solubility :
0.0677 mg/ml ; 0.000217 mol/l
Class :
Soluble
Log S (Ali) :
-3.66
Solubility :
0.0682 mg/ml ; 0.000219 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-5.8
Solubility :
0.00049 mg/ml ; 0.00000157 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.79
Safety of [ 186611-52-9 ]
Application In Synthesis of [ 186611-52-9 ]
* 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 [ 186611-52-9 ]