5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Introduction

CAS No. :	529-53-3	MDL No. :	MFCD00017692
Formula :	C15H10O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVXZRQGOGOXCEC-UHFFFAOYSA-N
M.W :	286.24	Pubchem ID :	5281697
Synonyms :	4',5,6,7-Tetrahydroxyflavone;6-Hydroxyapigenin	Chemical Name :	5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0466 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-4.65
Solubility :	0.00648 mg/ml ; 0.0000226 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 :	3.04

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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