Tos-Arg-OH

Introduction

CAS No. :	1159-15-5	MDL No. :	MFCD00019732
Formula :	C13H20N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFNRNFXZFIRNEO-NSHDSACASA-N
M.W :	328.39	Pubchem ID :	52501
Synonyms :	Tosyl-L-arginine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	82.21
TPSA :	153.75 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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-1.31
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-2.0
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	72.1 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	12.5 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.228 mg/ml ; 0.000693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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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