6-Bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole

Introduction

CAS No. :	1158680-88-6	MDL No. :	MFCD22380213
Formula :	C12H13BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XUSDKDVQICYOIP-UHFFFAOYSA-N
M.W :	281.15	Pubchem ID :	67293240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.89
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0404 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.153 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0414 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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