2-Bromo-1-(4-chloro-1-methyl-1H-pyrazol-3-yl)ethanone

Introduction

CAS No. :	2068151-92-6	MDL No. :	MFCD30502621
Formula :	C6H6BrClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEHFXWYHFBJPRR-UHFFFAOYSA-N
M.W :	237.48	Pubchem ID :	129896598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.56
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.641 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	2.28 mg/ml ; 0.00962 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.562 mg/ml ; 0.00237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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