(R)-3-(1H-Indol-3-yl)-2-(5-(p-tolylethynyl)thiophene-2-sulfonamido)propanoic acid

Introduction

CAS No. :	203640-27-1	MDL No. :	MFCD22200275
Formula :	C24H20N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWCLDDLVLSQGSZ-JOCHJYFZSA-N
M.W :	464.56	Pubchem ID :	10718956
Synonyms :		Chemical Name :	(R)-3-(1H-Indol-3-yl)-2-(5-(p-tolylethynyl)thiophene-2-sulfonamido)propanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	125.33
TPSA :	135.88 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	3.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000515 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.62
Solubility :	0.000011 mg/ml ; 0.0000000238 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.72
Solubility :	0.00000883 mg/ml ; 0.000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

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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