H-Lys(Z)-NH2.HCl

Introduction

CAS No. :	58117-53-6	MDL No. :	MFCD00035520
Formula :	C14H22ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSRGTPRDCDSKAY-YDALLXLXSA-N
M.W :	315.80	Pubchem ID :	6453579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.11
TPSA :	107.44 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.99 mg/ml ; 0.00631 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.195 mg/ml ; 0.000619 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.115 mg/ml ; 0.000364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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:

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