Methyl 3-bromopyrazolo[1,5-a]pyrimidine-6-carboxylate

Introduction

CAS No. :	1823420-32-1	MDL No. :	MFCD28346180
Formula :	C8H6BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOZJFOQCUQDFOR-UHFFFAOYSA-N
M.W :	256.06	Pubchem ID :	122362534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.97
TPSA :	56.49 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.23 mg/ml ; 0.00479 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	5.86 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.579 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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