Tetrahydro-2H-pyran-4-carboxamide

Introduction

CAS No. :	344329-76-6	MDL No. :	MFCD08235066
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGOYLVBDCVINQZ-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	13197203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.83
TPSA :	52.32 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	76.4 mg/ml ; 0.591 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	108.0 mg/ml ; 0.833 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	60.6 mg/ml ; 0.469 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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