(Z)-Methyl 3-iodoacrylate

Introduction

CAS No. :	6214-23-9	MDL No. :	MFCD09265518
Formula :	C4H5IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUQXOFVGKSUSSM-IHWYPQMZSA-N
M.W :	211.99	Pubchem ID :	5463377
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.12
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.29

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 :	3.43 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	9.05 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	21.1 mg/ml ; 0.0993 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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