3,4,5-Tribromopyrazole

Introduction

CAS No. :	17635-44-8	MDL No. :	MFCD00040248
Formula :	C3HBr3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXQKCKQJBGFUBF-UHFFFAOYSA-N
M.W :	304.77	Pubchem ID :	627674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.69
TPSA :	28.68 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0267 mg/ml ; 0.0000877 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.23
Solubility :	0.182 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0507 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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

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