5-Bromo-3,7-dimethyl-1H-indazole

Introduction

CAS No. :	1031417-71-6	MDL No. :	MFCD12755762
Formula :	C9H9BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQNOSHGIULZYET-UHFFFAOYSA-N
M.W :	225.09	Pubchem ID :	53401182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.73
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0463 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.119 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00642 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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