2-Acetamidosuccinic acid

Introduction

CAS No. :	2545-40-6	MDL No. :	MFCD00063183
Formula :	C6H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTCCIMWXFLJLIA-UHFFFAOYSA-N
M.W :	175.14	Pubchem ID :	97508
Synonyms :		Chemical Name :	2-Acetamidosuccinic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.5
TPSA :	103.7 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) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	-1.95
Log Po/w (WLOGP) :	-0.95
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	-1.11
Consensus Log Po/w :	-0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.63
Solubility :	752.0 mg/ml ; 4.29 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	345.0 mg/ml ; 1.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.53
Solubility :	599.0 mg/ml ; 3.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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