1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione

Introduction

CAS No. :	17078-27-2	MDL No. :	MFCD00051389
Formula :	C18H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVFUVYIDYFXFSX-UHFFFAOYSA-N
M.W :	296.36	Pubchem ID :	222570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.96
TPSA :	40.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0272 mg/ml ; 0.0000916 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.02 mg/ml ; 0.0000674 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.0028 mg/ml ; 0.00000946 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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