Sodium chloro(tosyl)amide

Introduction

CAS No. :	127-65-1	MDL No. :	MFCD00000522
Formula :	C7H7ClNNaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDQQXEISLMTGAB-UHFFFAOYSA-N
M.W :	227.64	Pubchem ID :	3641960
Synonyms :		Chemical Name :	Sodium chloro(tosyl)amide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.33
TPSA :	45.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.408 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.535 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.41 mg/ml ; 0.0018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P273-P280-P284-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P342+P311-P363-P405-P501	UN#:	3263
Hazard Statements:	H302-H314-H334-H412	Packing Group:	Ⅱ
GHS Pictogram:

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