1,2-Bis(4-methoxyphenyl)ethane-1,2-dione

Introduction

CAS No. :	1226-42-2	MDL No. :	MFCD00008405
Formula :	C16H14O4	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4C(O)C(O)C6H4OCH3	InChI Key :	YNANGXWUZWWFKX-UHFFFAOYSA-N
M.W :	270.28	Pubchem ID :	71043
Synonyms :	p-Anisil	Chemical Name :	1,2-Bis(4-methoxyphenyl)ethane-1,2-dione

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.53
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0513 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0214 mg/ml ; 0.0000793 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00231 mg/ml ; 0.00000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.68

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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