6-Pentyltetrahydro-2H-pyran-2-one

Introduction

CAS No. :	705-86-2	MDL No. :	MFCD00006649
Formula :	C10H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHBSPIPJMLAMEP-UHFFFAOYSA-N
M.W :	170.25	Pubchem ID :	12810
Synonyms :		Chemical Name :	6-Pentyltetrahydro-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.35
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.998 mg/ml ; 0.00586 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.31 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.367 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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