(E)-Ethyl 3-iodoacrylate

Introduction

CAS No. :	31930-37-7	MDL No. :	MFCD11519164
Formula :	C5H7IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AELYFQSZXFFNGP-ONEGZZNKSA-N
M.W :	226.01	Pubchem ID :	639791
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.92
TPSA :	26.3 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.04 mg/ml ; 0.00902 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	3.99 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	8.81 mg/ml ; 0.039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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