(S)-2-Amino-3-(benzo[b]thiophen-3-yl)propanoic acid

Introduction

CAS No. :	72120-71-9	MDL No. :	MFCD00079684
Formula :	C11H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	221.28	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-2-Amino-3-(benzo[b]thiophen-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.88
TPSA :	91.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	9.87 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	11.2 mg/ml ; 0.0504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.336 mg/ml ; 0.00152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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