3-Bromo-5-chloropyrazolo[1,5-a]pyrimidine

Introduction

CAS No. :	960613-96-1	MDL No. :	MFCD11520857
Formula :	C6H3BrClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYSBSUPWYUVHKG-UHFFFAOYSA-N
M.W :	232.47	Pubchem ID :	45480507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	45.7
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.171 mg/ml ; 0.000734 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.34 mg/ml ; 0.00576 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.15 mg/ml ; 0.000647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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