N2,Nd,Nw-tris(tert-butoxycarbonyl)-L-arginine

Introduction

CAS No. :	97745-69-2	MDL No. :	MFCD00270489
Formula :	C21H38N4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	474.55	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.76
Num. rotatable bonds :	17
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	122.06
TPSA :	167.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	2.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0576 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-6.78
Solubility :	0.0000787 mg/ml ; 0.000000166 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	1.19 mg/ml ; 0.00252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.65

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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