H-Lys(Z)-OBzl.HCl

Introduction

CAS No. :	6366-70-7	MDL No. :	MFCD00038981
Formula :	C21H27ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHBTZNKKLKICJY-FYZYNONXSA-N
M.W :	406.90	Pubchem ID :	11750132
Synonyms :	N6-Carbobenzoxy-L-lysine benzyl ester hydrochloride	Chemical Name :	H-Lys(Z)-OBzl.HCl

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.78
TPSA :	90.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.024 mg/ml ; 0.0000591 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00155 mg/ml ; 0.00000381 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000159 mg/ml ; 0.000000391 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.53

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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