5-Tetradecyldihydrofuran-2(3H)-one

Introduction

CAS No. :	502-26-1	MDL No. :	MFCD01725883
Formula :	C18H34O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYDWWIHJZSCRGV-UHFFFAOYSA-N
M.W :	282.46	Pubchem ID :	10396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.81
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.41
Log Po/w (XLOGP3) :	7.05
Log Po/w (WLOGP) :	5.78
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	5.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00189 mg/ml ; 0.00000669 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.42
Solubility :	0.0000108 mg/ml ; 0.0000000381 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000262 mg/ml ; 0.000000927 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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