5,6-Dibromoindoline-2,3-dione

Introduction

CAS No. :	17826-05-0	MDL No. :	MFCD18449592
Formula :	C8H3Br2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BHIYOAMJNNOSLP-UHFFFAOYSA-N
M.W :	304.92	Pubchem ID :	12391889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.56
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.105 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.468 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0104 mg/ml ; 0.000034 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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