p-Benzenediacrylanilide, 4′,4′′-di-2-imidazolin-2-yl-, dihydrochloride

Introduction

CAS No. :	6823-69-4	MDL No. :	MFCD06411564
Formula :	C30H30Cl2N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	577.50	Pubchem ID :	-
Synonyms :	GW 4869 (hydrochloride hydrate);GW554869A;GW69A	Chemical Name :	p-Benzenediacrylanilide, 4′,4′′-di-2-imidazolin-2-yl-, dihydrochloride

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	180.61
TPSA :	106.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	5.71
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.00147 mg/ml ; 0.00000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000698 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.26
Solubility :	0.000000319 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

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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