(R)-2-(2-Chloro-5-fluorophenyl)pyrrolidine hydrochloride

Introduction

CAS No. :	1443538-48-4	MDL No. :	MFCD26583870
Formula :	C14H9Cl4N3O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZYAWBVYMJGXNS-HNCPQSOCSA-N
M.W :	236.11	Pubchem ID :	89618512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.36
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0517 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.127 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.014 mg/ml ; 0.0000593 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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