3-Bromo-5,7-dichloropyrazolo[1,5-a]pyrimidine

Introduction

CAS No. :	114040-06-1	MDL No. :	MFCD11112133
Formula :	C6H2BrCl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJIKMWXLGRVJMI-UHFFFAOYSA-N
M.W :	266.91	Pubchem ID :	14750355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.71
TPSA :	30.19 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0334 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.155 mg/ml ; 0.000581 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0424 mg/ml ; 0.000159 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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