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

Introduction

CAS No. :	520-36-5	MDL No. :	MFCD00006831
Formula :	C15H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZNIFHPLKGYRTM-UHFFFAOYSA-N
M.W :	270.23	Pubchem ID :	5280443
Synonyms :	4',5,7-Trihydroxyflavone;Apigenol;457Trihydroxyflavone;Spigenin;Apigenine;Versulin;Flavone;Chamomile;NSC 83244;LY 080400;C.I. Natural Yellow 1	Chemical Name :	5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.99
TPSA :	90.9 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0307 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00688 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0107 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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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