(S)-2-Amino-3-(thiophen-2-yl)propanoic acid

Introduction

CAS No. :	22951-96-8	MDL No. :	MFCD00064335
Formula :	C7H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTOFYLAWDLQMBZ-LURJTMIESA-N
M.W :	171.22	Pubchem ID :	146719
Synonyms :	L-3-(2-Thienyl)alanine	Chemical Name :	(S)-2-Amino-3-(thiophen-2-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.38
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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-2.11
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	-0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.02
Solubility :	181.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.28
Solubility :	326.0 mg/ml ; 1.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	12.7 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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