4-Bromo-1,3,5-trimethyl-1H-pyrazole

Introduction

CAS No. :	15801-69-1	MDL No. :	MFCD00052532
Formula :	C6H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNTQXOJGXGRHMG-UHFFFAOYSA-N
M.W :	189.05	Pubchem ID :	519181
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.12
TPSA :	17.82 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.588 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	3.68 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.709 mg/ml ; 0.00375 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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