1352489-37-2 3-Bromo-1-ethyl-1H-indazole

Introduction

CAS No. :	1352489-37-2	MDL No. :	MFCD20535074
Formula :	C9H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJPUWQYBIYJJOO-UHFFFAOYSA-N
M.W :	225.09	Pubchem ID :	73554882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.5
TPSA :	17.82 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0632 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.262 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0412 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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