Catechol-3,5-disulfonic Acid Disodium Salt Monohydrate

Introduction

CAS No. :	270573-71-2	MDL No. :	MFCD00149531
Formula :	C6H6Na2O9S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLRROLLKQDRDPI-UHFFFAOYSA-L
M.W :	332.22	Pubchem ID :	2723960
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.55
TPSA :	180.85 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-24.04
Log Po/w (XLOGP3) :	-1.22
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-2.13
Consensus Log Po/w :	-5.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	19.4 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	2.74 mg/ml ; 0.00826 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.05
Solubility :	374.0 mg/ml ; 1.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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