2-(2-Aminoethyl)-1-methylpyrrolidine

Introduction

CAS No. :	51387-90-7	MDL No. :	MFCD00003175
Formula :	C7H16N2	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2C4H7NCH3	InChI Key :	PNHGJPJOMCXSKN-UHFFFAOYSA-N
M.W :	128.22	Pubchem ID :	98388
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.17
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	28.8 mg/ml ; 0.225 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	50.5 mg/ml ; 0.394 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	16.4 mg/ml ; 0.128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H302-H315-H318-H335	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