2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid

Introduction

CAS No. :	4442-54-0	MDL No. :	MFCD00463509
Formula :	C9H8O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWZQJTGQFHIRFQ-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	2758833
Synonyms :		Chemical Name :	2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.27
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.73 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	16.3 mg/ml ; 0.0904 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.84 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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