Benzo[d][1,3]dioxole-5-carboxylic acid

Introduction

CAS No. :	94-53-1	MDL No. :	MFCD00005830
Formula :	C8H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDVJGIYXDVPQLP-UHFFFAOYSA-N
M.W :	166.13	Pubchem ID :	7196
Synonyms :		Chemical Name :	Benzo[d][1,3]dioxole-5-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.46
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.485 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.181 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	5.06 mg/ml ; 0.0305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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