(R)-2-(3-Chlorophenyl)pyrrolidine

Introduction

CAS No. :	1217756-62-1	MDL No. :	MFCD06762538
Formula :	C10H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRTPGDGQKPCDMC-SNVBAGLBSA-N
M.W :	181.66	Pubchem ID :	7047841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.44
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.252 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.693 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0208 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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