N-Hydroxysulfosuccinimide sodium salt

Introduction

CAS No. :	106627-54-7	MDL No. :	MFCD00043100
Formula :	C4H4NNaO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPENMORRBUTCPR-UHFFFAOYSA-M
M.W :	217.13	Pubchem ID :	3520574
Synonyms :	N-Hydroxysulfosuccinimide (sodium salt);Sulfo-NHS	Chemical Name :	N-Hydroxysulfosuccinimide sodium salt

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.85
TPSA :	123.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.78
Log Po/w (XLOGP3) :	-1.78
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.53
Log Po/w (SILICOS-IT) :	-2.12
Consensus Log Po/w :	-3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	218.0 mg/ml ; 1.0 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.29
Solubility :	111.0 mg/ml ; 0.512 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.35
Solubility :	4840.0 mg/ml ; 22.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P271-P280-P261-P264-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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