(S)-2,2'-((5-Amino-1-carboxypentyl)azanediyl)diacetic acid

Introduction

CAS No. :	113231-05-3	MDL No. :	MFCD00237437
Formula :	C10H18N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYFQYGMJENQVQT-ZETCQYMHSA-N
M.W :	262.26	Pubchem ID :	7019830
Synonyms :		Chemical Name :	(S)-2,2'-((5-Amino-1-carboxypentyl)azanediyl)diacetic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	61.1
TPSA :	141.16 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	-5.35
Log Po/w (WLOGP) :	-0.96
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.31
Consensus Log Po/w :	-1.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	2.56
Solubility :	96200.0 mg/ml ; 367.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.04
Solubility :	285000.0 mg/ml ; 1090.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.54
Solubility :	909.0 mg/ml ; 3.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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