Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

Introduction

CAS No. :	3965-55-7	MDL No. :	MFCD00007493
Formula :	C10H9NaO7S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LLHSEQCZSNZLRI-UHFFFAOYSA-M
M.W :	296.23	Pubchem ID :	23675796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.01
TPSA :	118.18 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.13
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	-1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	4.49 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	1.11 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	3.73 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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

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