(E)-6,6'-Dibromo-[3,3'-biindolinylidene]-2,2'-dione

Introduction

CAS No. :	1351240-72-6	MDL No. :	MFCD29917500
Formula :	C16H8Br2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMIGDKYPJSFPDF-UHFFFAOYSA-N
M.W :	420.05	Pubchem ID :	135742383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.87
TPSA :	58.2 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00791 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.87
Solubility :	0.0572 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.000014 mg/ml ; 0.0000000334 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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