6-Bromo-4-methylindoline-2,3-dione

Introduction

CAS No. :	2384410-44-8	MDL No. :	MFCD31698218
Formula :	C9H6BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONXWZUFXDKESFD-UHFFFAOYSA-N
M.W :	240.05	Pubchem ID :	131699978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.82
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.394 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.05 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0227 mg/ml ; 0.0000946 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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