4-Bromo-1-(2-hydroxyethyl)pyrazole

Introduction

CAS No. :	214614-81-0	MDL No. :	MFCD06804929
Formula :	C5H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REUWXYIZJBMWPB-UHFFFAOYSA-N
M.W :	191.03	Pubchem ID :	16640642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.16
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.42 mg/ml ; 0.0389 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	56.8 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	6.05 mg/ml ; 0.0317 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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