(S)-3-Amino-4-((carboxymethyl)amino)-4-oxobutanoic acid

Introduction

CAS No. :	3790-51-0	MDL No. :	MFCD00037287
Formula :	C6H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHFNSBBHKSZXKB-VKHMYHEASA-N
M.W :	190.15	Pubchem ID :	151148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	40.21
TPSA :	129.72 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) :	-10.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.3
Log Po/w (XLOGP3) :	-4.52
Log Po/w (WLOGP) :	-2.01
Log Po/w (MLOGP) :	-1.89
Log Po/w (SILICOS-IT) :	-1.85
Consensus Log Po/w :	-2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.22
Solubility :	31900.0 mg/ml ; 168.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.42
Solubility :	49500.0 mg/ml ; 260.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.87
Solubility :	1410.0 mg/ml ; 7.41 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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