3-(Benzo[d][1,3]dioxol-5-yl)acrylic acid

Introduction

CAS No. :	2373-80-0	MDL No. :	MFCD00005837
Formula :	C10H8O4	Boiling Point :	-
Linear Structure Formula :	C6H3CH2CH2COOCO2H	InChI Key :	QFQYZMGOKIROEC-DUXPYHPUSA-N
M.W :	192.17	Pubchem ID :	643181
Synonyms :		Chemical Name :	3-(Benzo[d][1,3]dioxol-5-yl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.17
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.273 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0748 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.64 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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