7154-73-6|Pyrrolidinoethylamine

Introduction

CAS No. :	7154-73-6	MDL No. :	MFCD00003182
Formula :	C6H14N2	Boiling Point :	No data available
Linear Structure Formula :	NH2C2H4C4H8N	InChI Key :	WRXNJTBODVGDRY-UHFFFAOYSA-N
M.W :	114.19	Pubchem ID :	1344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	38.36
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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-0.34
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	39.0 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	64.4 mg/ml ; 0.564 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	21.8 mg/ml ; 0.191 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P403+P235-P405	UN#:	2734
Hazard Statements:	H314-H226	Packing Group:	Ⅱ
GHS Pictogram:

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