5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

Introduction

CAS No. :	18085-97-7	MDL No. :	MFCD01081948
Formula :	C17H14O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLAAQZFBFGEBPS-UHFFFAOYSA-N
M.W :	330.29	Pubchem ID :	5379096
Synonyms :		Chemical Name :	5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	86.97
TPSA :	109.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	2.59
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) :	-4.12
Solubility :	0.0252 mg/ml ; 0.0000763 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00306 mg/ml ; 0.00000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00771 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.29

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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