1-Bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylic acid

Introduction

CAS No. :	1781028-01-0	MDL No. :	MFCD28595110
Formula :	C9H4BrF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBXHCNPJYRBIJY-UHFFFAOYSA-N
M.W :	309.04	Pubchem ID :	84744328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.85
TPSA :	54.6 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0241 mg/ml ; 0.0000781 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0222 mg/ml ; 0.000072 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.203 mg/ml ; 0.000656 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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