5-Bromo-7-nitroindoline

Introduction

CAS No. :	80166-90-1	MDL No. :	MFCD00005708
Formula :	C8H7BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXKXMHDXFLFIFI-UHFFFAOYSA-N
M.W :	243.06	Pubchem ID :	3018911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.06
TPSA :	57.85 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.163 mg/ml ; 0.000673 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.117 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.14 mg/ml ; 0.000577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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