Z-D-Arg-OH.HCl

Introduction

CAS No. :	113712-05-3	MDL No. :	MFCD00063010
Formula :	C14H21ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHCPMSWPCALFQJ-RFVHGSKJSA-N
M.W :	344.79	Pubchem ID :	56777332
Synonyms :		Chemical Name :	Z-D-Arg-OH.HCl

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	87.37
TPSA :	137.53 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.6 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0432 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.386 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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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