6-Butyltetrahydro-2H-pyran-2-one

Introduction

CAS No. :	3301-94-8	MDL No. :	MFCD00036500
Formula :	C9H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXRBWNLUQYZAAX-UHFFFAOYSA-N
M.W :	156.22	Pubchem ID :	18698
Synonyms :		Chemical Name :	6-Butyltetrahydro-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.55
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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.18 mg/ml ; 0.00754 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.398 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.87 mg/ml ; 0.00557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine