(E)-2,2'-(Fumaroylbis(oxy))bis(3,5-dibromobenzoic acid)

Introduction

CAS No. :	71337-53-6	MDL No. :	MFCD03547939
Formula :	C18H8Br4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INZBQWPDNWVYFR-OWOJBTEDSA-N
M.W :	671.87	Pubchem ID :	5997029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.01
TPSA :	127.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	5.2
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.42

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.01
Solubility :	0.0000654 mg/ml ; 0.0000000973 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.56
Solubility :	0.0000187 mg/ml ; 0.0000000278 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000491 mg/ml ; 0.000000731 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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