(R)-2-Amino-2-(thiophen-2-yl)acetic acid

Introduction

CAS No. :	65058-23-3	MDL No. :	MFCD00079612
Formula :	C6H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLMSKXASROPJNG-YFKPBYRVSA-N
M.W :	157.19	Pubchem ID :	736058
Synonyms :		Chemical Name :	(R)-2-Amino-2-(thiophen-2-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.57
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) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-2.46
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	-0.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.24
Solubility :	272.0 mg/ml ; 1.73 mol/l
Class :	Highly soluble
Log S (Ali) :	0.65
Solubility :	708.0 mg/ml ; 4.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	30.2 mg/ml ; 0.192 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:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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