6-Hexyltetrahydro-2H-pyran-2-one

Introduction

CAS No. :	710-04-3	MDL No. :	MFCD00006650
Formula :	C11H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZRXRLLRSPQHDK-UHFFFAOYSA-N
M.W :	184.28	Pubchem ID :	61204
Synonyms :		Chemical Name :	6-Hexyltetrahydro-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.16
TPSA :	26.3 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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.471 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.0924 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.154 mg/ml ; 0.000836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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