2-(4-Bromo-1H-pyrazol-1-yl)pyrimidine

Introduction

CAS No. :	857641-46-4	MDL No. :	MFCD09834926
Formula :	C7H5BrN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OLHCXNGGKICQLL-UHFFFAOYSA-N
M.W :	225.05	Pubchem ID :	45789701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.85
TPSA :	43.6 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.561 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	4.37 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.204 mg/ml ; 0.000908 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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