99-32-1 4-Oxo-4H-pyran-2,6-dicarboxylic acid

Introduction

CAS No. :	99-32-1	MDL No. :	MFCD00006577
Formula :	C7H4O6	Boiling Point :	-
Linear Structure Formula :	(HOOC)2C5H2O2	InChI Key :	PBAYDYUZOSNJGU-UHFFFAOYSA-N
M.W :	184.10	Pubchem ID :	7431
Synonyms :	NSC 3979	Chemical Name :	4-Oxo-4H-pyran-2,6-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.9
TPSA :	104.81 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.01
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	21.2 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	8.47 mg/ml ; 0.046 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	38.1 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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