3-(3,4-Dihydroxyphenyl)-2-oxopropanoic acid

Introduction

CAS No. :	4228-66-4	MDL No. :	MFCD08460177
Formula :	C9H8O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQQFFJFGLSKYIR-UHFFFAOYSA-N
M.W :	196.16	Pubchem ID :	165198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.04
TPSA :	94.83 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.76 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-2.44
Solubility :	0.72 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	20.6 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine