Dihydro-2H-pyran-4,4(3H)-dicarboxylic acid

Introduction

CAS No. :	5337-04-2	MDL No. :	MFCD10480216
Formula :	C7H10O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAHAPBJSVSVFGR-UHFFFAOYSA-N
M.W :	174.15	Pubchem ID :	219303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.02
TPSA :	83.83 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	45.2 mg/ml ; 0.259 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	18.3 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.26
Solubility :	316.0 mg/ml ; 1.82 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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