[2,3'-Biindolinylidene]-2',3-dione

Introduction

CAS No. :	479-41-4	MDL No. :	MFCD00221745
Formula :	C16H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNLNPCNGMHKCKO-UHFFFAOYSA-N
M.W :	262.26	Pubchem ID :	10177
Synonyms :	Couroupitine B;Indigo red;C.I. 73200, Couroupitine B, Indigo red, Indigopurpurin, NSC 105327;C.I. 73200;NSC 105327;Indigopurpurin	Chemical Name :	[2,3'-Biindolinylidene]-2',3-dione

Physicochemical Properties

Num. heavy atoms :	20
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 :	81.89
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.111 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.173 mg/ml ; 0.000659 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000354 mg/ml ; 0.00000135 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.89

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

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