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

Introduction

CAS No. :	117-39-5	MDL No. :	MFCD00006828
Formula :	C15H10O7	Boiling Point :	-
Linear Structure Formula :	(HO)2C6H3C9H2O(O)(OH)3	InChI Key :	REFJWTPEDVJJIY-UHFFFAOYSA-N
M.W :	302.24	Pubchem ID :	5280343
Synonyms :	Sophoretin;C.I. 75720;Xanthaurine.;Quertine;Quercetol;Quercetine;NSC 9219;NCI-C60106;Meletin;Kvercetin;NSC 9221	Chemical Name :	2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	78.04
TPSA :	131.36 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.211 mg/ml ; 0.000698 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0374 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.173 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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