N-Ethyl-2-(1-pyrrolidyl)ethanamine

Introduction

CAS No. :	138356-55-5	MDL No. :	MFCD08361605
Formula :	C8H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBYCSNRISIMKFX-UHFFFAOYSA-N
M.W :	142.24	Pubchem ID :	15113276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.07
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	12.3 mg/ml ; 0.0866 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	19.3 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.58 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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