3-(3-Methoxyphenyl)pyrrolidine oxalate(2:1)

Introduction

CAS No. :	1610028-40-4	MDL No. :	MFCD28016703
Formula :	C24H32N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MRWSOQLXNPOIDI-UHFFFAOYSA-N
M.W :	444.52	Pubchem ID :	73554975
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	129.12
TPSA :	117.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.19
Log Po/w (XLOGP3) :	-1.52
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	11.5 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	164.0 mg/ml ; 0.369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.157 mg/ml ; 0.000353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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