3-(3,4-Dihydroxyphenyl)propionic acid

Introduction

CAS No. :	1078-61-1	MDL No. :	MFCD00002776
Formula :	C9H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZAUWHJDUNRCTF-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	348154
Synonyms :	3,4-Dihydroxy-benzenepropanoic acid;3,4-Dihydroxyhydrocinnamic Acid;3,4-Dihydroxyhydrocinnamic Acid, Dihydrocaffeic acid	Chemical Name :	3-(3,4-Dihydroxyphenyl)propionic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.84
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	30.7 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	43.3 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	6.77 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

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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