Calcium 2,5-dihydroxybenzenesulfonate

Introduction

CAS No. :	20123-80-2	MDL No. :	MFCD00867249
Formula :	C12H10CaO10S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGNBTYAQAPLTMX-UHFFFAOYSA-L
M.W :	418.41	Pubchem ID :	29963
Synonyms :		Chemical Name :	Calcium 2,5-dihydroxybenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	76.99
TPSA :	212.08 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) :	-8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-26.06
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-4.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.21 mg/ml ; 0.000501 mol/l
Class :	Soluble
Log S (Ali) :	-5.06
Solubility :	0.00362 mg/ml ; 0.00000864 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	105.0 mg/ml ; 0.251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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