(S)-6-Acetamido-2-aminohexanoic acid

Introduction

CAS No. :	692-04-6	MDL No. :	MFCD00002639
Formula :	C8H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTERQYGMUDWYAZ-ZETCQYMHSA-N
M.W :	188.22	Pubchem ID :	92832
Synonyms :	Nepsilon-Acetyl-L-lysine	Chemical Name :	(S)-6-Acetamido-2-aminohexanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	48.05
TPSA :	92.42 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) :	-9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-2.26
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-2.52
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.88
Solubility :	1420.0 mg/ml ; 7.57 mol/l
Class :	Highly soluble
Log S (Ali) :	0.85
Solubility :	1340.0 mg/ml ; 7.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	21.0 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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