2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Introduction

CAS No. :	491-70-3	MDL No. :	MFCD00017309
Formula :	C15H10O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQPNAANSBPBGFQ-UHFFFAOYSA-N
M.W :	286.24	Pubchem ID :	5280445
Synonyms :	Luteoline;Luteolol;Salifazide;Flacitran;Cyanidenon 1470;CCRIS 3790;C.I. Natural Yellow 2;C.I. 75590;BRN 0292084;Digitoflavone	Chemical Name :	2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	76.01
TPSA :	111.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0563 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.00884 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0429 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P302+P352-P337+P313-P304+P340-P312-P280-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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