4-Bromo-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole

Introduction

CAS No. :	1040377-02-3	MDL No. :	MFCD11505042
Formula :	C8H11BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRDSDCYKWVXMRY-UHFFFAOYSA-N
M.W :	231.09	Pubchem ID :	51063926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.39
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.19 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-1.4
Solubility :	9.29 mg/ml ; 0.0402 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.57 mg/ml ; 0.00681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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:

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