5-Bromo-2-(pyrrolidin-2-yl)pyridine dihydrochloride

Introduction

CAS No. :	1803590-14-8	MDL No. :	MFCD28348204
Formula :	C9H13BrCl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPBFFIDCHIXVKC-UHFFFAOYSA-N
M.W :	300.02	Pubchem ID :	110209392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.86
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0391 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.165 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.046 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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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