2-(4-Methoxyphenyl)dihydro-2H-pyran-4(3H)-one

Introduction

CAS No. :	1026692-54-5	MDL No. :	MFCD19650726
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DADYYFMMZDWEEQ-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	64105327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.3
TPSA :	35.53 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.41 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	8.88 mg/ml ; 0.043 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0992 mg/ml ; 0.000481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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