N2-Boc-L-arginine Hydrochloride Hydrate

Introduction

CAS No. :	114622-81-0	MDL No. :	MFCD00065552
Formula :	C11H25ClN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVXLPYFDJUFEHQ-KLXURFKVSA-N
M.W :	328.79	Pubchem ID :	2729004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	80.39
TPSA :	146.76 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	39.3 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	2.35 mg/ml ; 0.00715 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	18.3 mg/ml ; 0.0557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

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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