3-(Hydroxyimino)-[2,3'-biindolinylidene]-2'-one

Introduction

CAS No. :	160807-49-8	MDL No. :	MFCD02683594
Formula :	C16H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQCPPVRJPILDIK-UHFFFAOYSA-N
M.W :	277.28	Pubchem ID :	3707
Synonyms :	Indirubin-3'-oxime	Chemical Name :	3-(Hydroxyimino)-[2,3'-biindolinylidene]-2'-one

Physicochemical Properties

Num. heavy atoms :	21
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 :	85.89
TPSA :	73.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0695 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0475 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00102 mg/ml ; 0.00000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

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:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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