Sodium 4-(N-cyclohexylsulfamoyl)benzoate

Introduction

CAS No. :	1796596-46-7	MDL No. :	MFCD30534395
Formula :	C13H16NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLHFBDVMTRIQMW-UHFFFAOYSA-M
M.W :	305.33	Pubchem ID :	122705986
Synonyms :	NSC 23005 (sodium salt)	Chemical Name :	Sodium 4-(N-cyclohexylsulfamoyl)benzoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.28
TPSA :	94.68 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.69
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	-1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.248 mg/ml ; 0.000814 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0438 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.201 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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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