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

Introduction

CAS No. :	1194-87-2	MDL No. :	MFCD00079617
Formula :	C6H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVGBBSAQOQTNGF-YFKPBYRVSA-N
M.W :	157.19	Pubchem ID :	16220058
Synonyms :		Chemical Name :	(S)-2-Amino-2-(thiophen-3-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) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-2.02
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-2.46
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.22
Solubility :	261.0 mg/ml ; 1.66 mol/l
Class :	Highly soluble
Log S (Ali) :	0.62
Solubility :	659.0 mg/ml ; 4.19 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 :	2.42

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

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