3,5-Dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one

Introduction

CAS No. :	38226-86-7	MDL No. :	MFCD30573905
Formula :	C21H20O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPCHTBBOSVKORE-UHFFFAOYSA-N
M.W :	368.38	Pubchem ID :	14583584
Synonyms :	β-Anhydroicaritin	Chemical Name :	3,5-Dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.26
TPSA :	89.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00318 mg/ml ; 0.00000863 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000639 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.39
Solubility :	0.000151 mg/ml ; 0.00000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.74

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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