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

Introduction

CAS No. :	1926172-50-0	MDL No. :	MFCD19443358
Formula :	C13H15BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QYBLJMHBINRKQM-UHFFFAOYSA-N
M.W :	295.18	Pubchem ID :	71307646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.86
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0218 mg/ml ; 0.0000739 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.64
Solubility :	0.0681 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.018 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine