(S)-2-((Carboxymethyl)amino)propanoic acid

Introduction

CAS No. :	56857-47-7	MDL No. :	MFCD18829800
Formula :	C5H9NO4	Boiling Point :	-
Linear Structure Formula :	HO2CCH2NHCH(CH3)COOH	InChI Key :	XYUPSBLFPTWJLC-VKHMYHEASA-N
M.W :	147.13	Pubchem ID :	440119
Synonyms :		Chemical Name :	(S)-2-((Carboxymethyl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.49
TPSA :	86.63 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) :	-9.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	-2.89
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-3.18
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	-1.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.33
Solubility :	3160.0 mg/ml ; 21.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.63
Solubility :	6250.0 mg/ml ; 42.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.5
Solubility :	466.0 mg/ml ; 3.17 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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