3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Introduction

CAS No. :	480-19-3	MDL No. :	MFCD00017310
Formula :	C16H12O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZQSVPBOUDKVDZ-UHFFFAOYSA-N
M.W :	316.26	Pubchem ID :	5281654
Synonyms :	3'-Methylquercetin;3'-O-methyl Quercetin;Quercetin;4H-1-Benzopyran-4-one, 2-(3-methoxy-4-hydroxyphenyl)-3,5,7-trihydroxy-;Isorhamnetol;3'-Methoxyquercetin;3-methylquercetin	Chemical Name :	3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	82.5
TPSA :	120.36 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.138 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0303 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0365 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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