3,4-Dihydroxyphenylacetic acid

Introduction

CAS No. :	102-32-9	MDL No. :	MFCD00004338
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFFZDZCDUFSOFZ-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	547
Synonyms :	3,4-Dihydroxyphenylacetic Acid;NSC 73191;DOPAC	Chemical Name :	3,4-Dihydroxyphenylacetic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.03
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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.07 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.06 mg/ml ; 0.00629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	16.1 mg/ml ; 0.0957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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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