N-Methoxy-N-methyltetrahydro-2H-pyran-4-carboxamide

Introduction

CAS No. :	156353-01-4	MDL No. :	MFCD07370048
Formula :	C8H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QURBKRFUFINPQC-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	23144693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.72
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	29.7 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	61.7 mg/ml ; 0.356 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	46.2 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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