3-Hydroxy-2-phenyl-4H-chromen-4-one

Introduction

CAS No. :	577-85-5	MDL No. :	MFCD00006832
Formula :	C15H10O3	Boiling Point :	-
Linear Structure Formula :	C6H4COC(OH)COC6H5	InChI Key :	HVQAJTFOCKOKIN-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	11349
Synonyms :	3-Hydroxyflavone;Flavon-3-ol;NSC 58587;NSC 58586;NSC 58585;NSC 57653	Chemical Name :	3-Hydroxy-2-phenyl-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.94
TPSA :	50.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0212 mg/ml ; 0.000089 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0173 mg/ml ; 0.0000727 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000656 mg/ml ; 0.00000275 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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