17625-03-5|Sodium 3-sulfobenzoate

Introduction

CAS No. :	17625-03-5	MDL No. :	MFCD00066378
Formula :	C7H5NaO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KQHKITXZJDOIOD-UHFFFAOYSA-M
M.W :	224.17	Pubchem ID :	23668512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.32
TPSA :	102.88 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.49
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-1.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	8.75 mg/ml ; 0.039 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.46 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	16.7 mg/ml ; 0.0746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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