H-D-Arg-OMe.2HCl

Introduction

CAS No. :	78851-84-0	MDL No. :	MFCD00153417
Formula :	C7H18Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQYZOBNLCUAXLF-ZJIMSODOSA-N
M.W :	261.15	Pubchem ID :	12714066
Synonyms :		Chemical Name :	H-D-Arg-OMe.2HCl

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	62.79
TPSA :	114.22 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-1.1
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	25.9 mg/ml ; 0.0992 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.86 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	58.6 mg/ml ; 0.224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

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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