(E)-4-Methoxy-6-styryl-2H-pyran-2-one

Introduction

CAS No. :	15345-89-8	MDL No. :	MFCD00221730
Formula :	C14H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKKJNZYHGRUXBS-BQYQJAHWSA-N
M.W :	228.24	Pubchem ID :	5273621
Synonyms :	5,6-Dehydrokavain;Demethoxyyangonin;trans-5,6-Dehydrokavain;NSC 112161;NSC 68686	Chemical Name :	(E)-4-Methoxy-6-styryl-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.84
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.111 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.133 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.0048 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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