3,5-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Introduction

CAS No. :	569-92-6	MDL No. :	MFCD03419285
Formula :	C16H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQSZRBPYXNEFHF-UHFFFAOYSA-N
M.W :	300.26	Pubchem ID :	5320946
Synonyms :	C.I. 75650;Kaempferol 7-O-methyl ether;C.I. 75650, Kaempferol 7-O-methyl ether	Chemical Name :	3,5-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	80.48
TPSA :	100.13 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0936 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0331 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00907 mg/ml ; 0.0000302 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.21

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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