(R)-2-(2,6-Dimethylphenyl)pyrrolidine

Introduction

CAS No. :	1213546-22-5	MDL No. :	MFCD08057878
Formula :	C12H17N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDBWPROXDXLPDU-LLVKDONJSA-N
M.W :	175.27	Pubchem ID :	66518297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.36
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.276 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.637 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.014 mg/ml ; 0.0000798 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine