3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Introduction

CAS No. :	118525-40-9	MDL No. :	MFCD22422519
Formula :	C21H20O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUUXBSASAQJECY-UHFFFAOYSA-N
M.W :	368.38	Pubchem ID :	5318980
Synonyms :	Anhydroicaritin;Cycloicaritin	Chemical Name :	3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.19
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.2
TPSA :	100.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.00183 mg/ml ; 0.00000497 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.6
Solubility :	0.0000917 mg/ml ; 0.000000249 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000658 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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