2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one

Introduction

CAS No. :	2306-27-6	MDL No. :	MFCD00017421
Formula :	C20H20O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKMNXYDUQXAUCZ-UHFFFAOYSA-N
M.W :	372.37	Pubchem ID :	145659
Synonyms :	Pedalitin permethyl ether	Chemical Name :	2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.38
TPSA :	76.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.015 mg/ml ; 0.0000402 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00609 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000724 mg/ml ; 0.000000195 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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