6-Bromoindoline

Introduction

CAS No. :	63839-24-7	MDL No. :	MFCD07371638
Formula :	C8H8BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MTSYZAHZABCWMS-UHFFFAOYSA-N
M.W :	198.06	Pubchem ID :	13098379
Synonyms :		Chemical Name :	6-Bromoindoline

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.23
TPSA :	12.03 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.108 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.406 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0276 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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