4-Bromo-1-(tetrahydro-2H-pyran-2-yl)-5-(trifluoromethyl)-1H-indazole

Introduction

CAS No. :	2044704-81-4	MDL No. :	MFCD30609548
Formula :	C13H12BrF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYXRJVPOPIYYCM-UHFFFAOYSA-N
M.W :	349.15	Pubchem ID :	127256247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.9
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00748 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0232 mg/ml ; 0.0000666 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00724 mg/ml ; 0.0000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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

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