2-Bromo-4-(pyrrolidin-1-yl)pyridine

Introduction

CAS No. :	230618-42-5	MDL No. :	MFCD09032268
Formula :	C9H11BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RFJRXIJRIORJQX-UHFFFAOYSA-N
M.W :	227.10	Pubchem ID :	10537269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.58
TPSA :	16.13 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.172 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.763 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.106 mg/ml ; 0.000468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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