(S)-5-Fluoro-2-(pyrrolidin-2-yl)pyridine dihydrochloride

Introduction

CAS No. :	2061996-62-9	MDL No. :	MFCD30730060
Formula :	C9H13Cl2FN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BEOGBHLIZSMRJT-JZGIKJSDSA-N
M.W :	239.12	Pubchem ID :	127264670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.11
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.175 mg/ml ; 0.000731 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.538 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.142 mg/ml ; 0.000594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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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