6-Bromo-3-iodopyrazolo[1,5-a]pyrimidine

Introduction

CAS No. :	1109284-33-4	MDL No. :	MFCD18073604
Formula :	C6H3BrIN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YYRFAUZQNJMKHU-UHFFFAOYSA-N
M.W :	323.92	Pubchem ID :	56845243
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 :	53.4
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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.101 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	3.91 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.104 mg/ml ; 0.000322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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

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