Acetyl-L-aspartic acid

Introduction

CAS No. :	997-55-7	MDL No. :	MFCD00020500
Formula :	C6H9NO5	Boiling Point :	-
Linear Structure Formula :	HOOCCH2CH(NH(COCH3))COOH	InChI Key :	OTCCIMWXFLJLIA-BYPYZUCNSA-N
M.W :	175.14	Pubchem ID :	65065
Synonyms :	N-Acetyl-L-aspartic acid	Chemical Name :	Acetyl-L-aspartic 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) :	0.21
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:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine