(E)-Ethyl 3-(pyrrolidin-1-yl)acrylate

Introduction

CAS No. :	65651-80-1	MDL No. :	MFCD01075735
Formula :	C9H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFFHLZJSZHWXAJ-VMPITWQZSA-N
M.W :	169.22	Pubchem ID :	639785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.88
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.83 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.75 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	21.8 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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