1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one

Introduction

CAS No. :	524-12-9	MDL No. :	MFCD07778564
Formula :	C16H10O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQDCKJKKMFWXGB-UHFFFAOYSA-N
M.W :	314.25	Pubchem ID :	5281813
Synonyms :	IKK Inhibitor II	Chemical Name :	1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.32
TPSA :	113.27 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0535 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.0125 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00862 mg/ml ; 0.0000274 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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