3-Bromo-1H-indazole

Introduction

CAS No. :	40598-94-5	MDL No. :	MFCD00159926
Formula :	C7H5BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTKXRTUKPXEALT-UHFFFAOYSA-N
M.W :	197.03	Pubchem ID :	721568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.79
TPSA :	28.68 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0874 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.291 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0337 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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