5-(Chlorosulfonyl)-2-ethoxybenzoic acid

Introduction

CAS No. :	200575-16-2	MDL No. :	MFCD09701452
Formula :	C9H9ClO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHNRCKXZRULNSC-UHFFFAOYSA-N
M.W :	264.68	Pubchem ID :	11380071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.78
TPSA :	89.05 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.73 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.177 mg/ml ; 0.000668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.376 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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