7-Bromo-5-nitro-1H-indole

Introduction

CAS No. :	87240-07-1	MDL No. :	MFCD04038858
Formula :	C8H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXJOZTUJVYCOMP-UHFFFAOYSA-N
M.W :	241.04	Pubchem ID :	3860326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.82
TPSA :	61.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.096 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0742 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0723 mg/ml ; 0.0003 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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