2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid

Introduction

CAS No. :	802904-66-1	MDL No. :	MFCD26936340
Formula :	C19H17ClN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWYIGNODXSRKGP-UHFFFAOYSA-N
M.W :	388.87	Pubchem ID :	11292191
Synonyms :		Chemical Name :	2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.63
TPSA :	96.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00641 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.7
Solubility :	0.000776 mg/ml ; 0.00000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.000253 mg/ml ; 0.00000065 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.96

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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