N6-Methyl-L-lysine hydrochloride

Introduction

CAS No. :	7622-29-9	MDL No. :	MFCD00012621
Formula :	C7H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQELUQTVJOFFBN-RGMNGODLSA-N
M.W :	196.68	Pubchem ID :	2724391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.01
TPSA :	75.35 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) :	-8.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.74
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-1.99
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.43
Solubility :	533.0 mg/ml ; 2.71 mol/l
Class :	Highly soluble
Log S (Ali) :	0.67
Solubility :	924.0 mg/ml ; 4.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	20.1 mg/ml ; 0.102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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