Alternatived Products of [ 927961-18-0 ]
Product Details of [ 927961-18-0 ]
CAS No. : 927961-18-0
MDL No. : MFCD31619253
Formula :
C19 H15 ClN2 O4 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OQDQIFQRNZIEEJ-UHFFFAOYSA-N
M.W :
434.92
Pubchem ID : 68677842
Synonyms :
IVA337
Chemical Name : 4-(1-(Benzo[d]thiazol-6-ylsulfonyl)-5-chloro-1H-indol-2-yl)butanoic acid
Calculated chemistry of [ 927961-18-0 ]
Physicochemical Properties
Num. heavy atoms :
28
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.16
Num. rotatable bonds :
6
Num. H-bond acceptors :
5.0
Num. H-bond donors :
1.0
Molar Refractivity :
110.35
TPSA :
125.88 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.79 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.79
Log Po/w (XLOGP3) :
4.46
Log Po/w (WLOGP) :
5.63
Log Po/w (MLOGP) :
3.62
Log Po/w (SILICOS-IT) :
4.13
Consensus Log Po/w :
4.13
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-5.43
Solubility :
0.00163 mg/ml ; 0.00000375 mol/l
Class :
Moderately soluble
Log S (Ali) :
-6.82
Solubility :
0.0000654 mg/ml ; 0.00000015 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-6.57
Solubility :
0.000118 mg/ml ; 0.000000271 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.09
Safety of [ 927961-18-0 ]
Application In Synthesis of [ 927961-18-0 ]
* 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 [ 927961-18-0 ]
Downstream synthetic route of [ 927961-18-0 ]