(S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-4-one

Introduction

CAS No. :	552-58-9	MDL No. :	MFCD00135890
Formula :	C15H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBHXYTNGIZCORC-ZDUSSCGKSA-N
M.W :	288.25	Pubchem ID :	440735
Synonyms :	Huazhongilexone;2S-Eriodictyol;(+)-Eriodictyol	Chemical Name :	(S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	73.59
TPSA :	107.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.16 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0364 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.419 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

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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