Methyl 4-oxotetrahydro-2H-pyran-3-carboxylate

Introduction

CAS No. :	127956-11-0	MDL No. :	MFCD20921984
Formula :	C7H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOWMVLQIMWETEK-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	14666555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.22
TPSA :	52.6 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	53.1 mg/ml ; 0.335 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	78.7 mg/ml ; 0.498 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	29.4 mg/ml ; 0.186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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