Sodium 2-formylbenzenesulfonate

Introduction

CAS No. :	1008-72-6	MDL No. :	MFCD00007478
Formula :	C7H5NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADPUQRRLAAPXGT-UHFFFAOYSA-M
M.W :	208.17	Pubchem ID :	3794540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.84
TPSA :	82.65 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.12
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.88 mg/ml ; 0.0378 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	7.88 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.18 mg/ml ; 0.0201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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