Nalpha-Acetyl-L-lysine

Introduction

CAS No. :	1946-82-3	MDL No. :	MFCD00008233
Formula :	C8H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEYYWZRYIYDQJM-ZETCQYMHSA-N
M.W :	188.22	Pubchem ID :	92907
Synonyms :	Acetyl-L-lysine;Ac-Lys-OH;N(alpha)-Acetyllysine	Chemical Name :	Nalpha-Acetyl-L-lysine

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) :	-10.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	-4.45
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.26
Solubility :	34100.0 mg/ml ; 181.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.13
Solubility :	251000.0 mg/ml ; 1340.0 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 :	1.95

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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