5-Bromo-3-fluoro-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1111637-68-3	MDL No. :	MFCD15529126
Formula :	C7H4BrFN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FEEYLWOKLCNDQR-UHFFFAOYSA-N
M.W :	215.02	Pubchem ID :	57856307
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 :	1.0
Molar Refractivity :	43.75
TPSA :	28.68 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.17 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.0 mg/ml ; 0.00465 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0192 mg/ml ; 0.0000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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