(2Z,3E)-3-(Acetoxyimino)-6'-bromo-[2,3'-biindolinylidene]-2'-one

Introduction

CAS No. :	667463-85-6	MDL No. :	MFCD09037533
Formula :	C18H12BrN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	398.21	Pubchem ID :	-
Synonyms :	BIA;GSK-3 Inhibitor X;(2′Z,3′E)-6-Bromoindirubin-3′-acetoxime, 6-Bromoindirubin acetoxime, 6-Bromoindirubin-3′-acetoxime, BIA	Chemical Name :	(2Z,3E)-3-(Acetoxyimino)-6'-bromo-[2,3'-biindolinylidene]-2'-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.76
TPSA :	79.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00881 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.00752 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000545 mg/ml ; 0.000000137 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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