110-04-3 Ethane-1,2-disulfonic acid

Introduction

CAS No. :	110-04-3	MDL No. :	MFCD00069901
Formula :	C2H6O6S2	Boiling Point :	-
Linear Structure Formula :	(CH2)2(SO3H)2	InChI Key :	AFAXGSQYZLGZPG-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	8032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.8
TPSA :	125.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.47
Log Po/w (XLOGP3) :	-2.0
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-1.72
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.44
Solubility :	522.0 mg/ml ; 2.75 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.11
Solubility :	147.0 mg/ml ; 0.774 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.61
Solubility :	769.0 mg/ml ; 4.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P303+P361+P353-P301+P330+P331-P405-P501-P305+P351+P338	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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