N-Ethylpyrrolidine

Introduction

CAS No. :	7335-06-0	MDL No. :	MFCD01632186
Formula :	C6H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONQBOTKLCMXPOF-UHFFFAOYSA-N
M.W :	99.17	Pubchem ID :	81782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.65
TPSA :	3.24 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	5.39 mg/ml ; 0.0544 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	8.61 mg/ml ; 0.0868 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	9.11 mg/ml ; 0.0918 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:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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