4-(1-(Benzo[d]thiazol-6-ylsulfonyl)-5-chloro-1H-indol-2-yl)butanoic acid

Introduction

CAS No. :	927961-18-0	MDL No. :	MFCD31619253
Formula :	C19H15ClN2O4S2	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

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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