6-Bromo-5-chloroindoline-2,3-dione

Introduction

CAS No. :	192799-05-6	MDL No. :	MFCD10566349
Formula :	C8H3BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VILDUFSHBWCWIF-UHFFFAOYSA-N
M.W :	260.47	Pubchem ID :	15311387
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 :	54.87
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.184 mg/ml ; 0.000706 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.461 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0147 mg/ml ; 0.0000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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