(E)-3-(3,4-Dimethoxyphenyl)acrylic acid

Introduction

CAS No. :	14737-89-4	MDL No. :	MFCD00004387
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	(CH3O)2C6H3CHCHCOOH	InChI Key :	HJBWJAPEBGSQPR-GQCTYLIASA-N
M.W :	208.21	Pubchem ID :	717531
Synonyms :	(E)-O-Methylferulic acid	Chemical Name :	(E)-3-(3,4-Dimethoxyphenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.1
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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.48 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.147 mg/ml ; 0.000707 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.57 mg/ml ; 0.00753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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