(E)-Ethyl 3-(pyrrolidin-1-yl)but-2-enoate

Introduction

CAS No. :	54716-02-8	MDL No. :	MFCD00014097
Formula :	C10H17NO2	Boiling Point :	-
Linear Structure Formula :	(CH2)4NC(CH3)CHCO2CH2CH3	InChI Key :	MSOQKPXSIHLODG-CMDGGOBGSA-N
M.W :	183.25	Pubchem ID :	736203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.69
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.98 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	2.08 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	9.53 mg/ml ; 0.052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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