2-(Aminomethyl)-1-ethylpyrrolidine

Introduction

CAS No. :	26116-12-1	MDL No. :	MFCD00003178
Formula :	C7H16N2	Boiling Point :	-
Linear Structure Formula :	H2NCH2(C4NH7)C2H5	InChI Key :	UNRBEYYLYRXYCG-UHFFFAOYSA-N
M.W :	128.22	Pubchem ID :	117295
Synonyms :		Chemical Name :	2-(Aminomethyl)-1-ethylpyrrolidine

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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.24
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 :	28.4 mg/ml ; 0.222 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	49.3 mg/ml ; 0.385 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 :	1.51

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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