Boc-D-Arg-OH.HCl

Introduction

CAS No. :	113712-06-4	MDL No. :	MFCD00076906
Formula :	C11H23ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDELGKMVZYHPPB-OGFXRTJISA-N
M.W :	310.78	Pubchem ID :	44630161
Synonyms :		Chemical Name :	Boc-D-Arg-OH.HCl

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	77.34
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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	24.3 mg/ml ; 0.0782 mol/l
Class :	Very soluble
Log S (Ali) :	-2.44
Solubility :	1.13 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	17.3 mg/ml ; 0.0557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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