Boc-Arg(Z)2-OH

Introduction

CAS No. :	51219-19-3	MDL No. :	MFCD00236824
Formula :	C27H34N4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	542.58	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	19
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	142.11
TPSA :	167.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	3.22

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00456 mg/ml ; 0.0000084 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.84
Solubility :	0.00000786 mg/ml ; 0.0000000145 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000619 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.6

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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