6-Methoxy-2-phenyl-4H-chromen-4-one

Introduction

CAS No. :	26964-24-9	MDL No. :	MFCD00017322
Formula :	C16H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZQLSABETMKIGG-UHFFFAOYSA-N
M.W :	252.26	Pubchem ID :	147157
Synonyms :		Chemical Name :	6-Methoxy-2-phenyl-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.41
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0104 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.00838 mg/ml ; 0.0000332 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000138 mg/ml ; 0.000000548 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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