2-Sulfobenzoic acid hydrate

Introduction

CAS No. :	123333-68-6	MDL No. :	MFCD00149534
Formula :	C7H8O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVJWSZOEEIYKSS-UHFFFAOYSA-N
M.W :	220.20	Pubchem ID :	24820382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.31
TPSA :	109.28 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) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.28
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	21.7 mg/ml ; 0.0986 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	13.5 mg/ml ; 0.0612 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	16.4 mg/ml ; 0.0746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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