3-(3,4-Methylenedioxyphenyl)propionic acid

Introduction

CAS No. :	2815-95-4	MDL No. :	MFCD00016909
Formula :	C10H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UIYJGLLTSVRSBM-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	64810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.86
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.22 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.714 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.894 mg/ml ; 0.0046 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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