(2Z,3E)-6'-Bromo-3-(hydroxyimino)-[2,3'-biindolinylidene]-2'-one

Introduction

CAS No. :	667463-62-9	MDL No. :	MFCD08705318
Formula :	C16H10BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAQUSDSPQYQNBG-UHFFFAOYSA-N
M.W :	356.17	Pubchem ID :	448949
Synonyms :	6-Bromoindirubin-3'-oxime;MLS 2052;​GSK3 Inhibitor IX;6-bromoindirubin-3-oxime;BIO	Chemical Name :	(2Z,3E)-6'-Bromo-3-(hydroxyimino)-[2,3'-biindolinylidene]-2'-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	93.59
TPSA :	73.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0111 mg/ml ; 0.0000312 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.0117 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000202 mg/ml ; 0.000000568 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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