Methyl 3-iodothiophene-2-carboxylate

Introduction

CAS No. :	62353-77-9	MDL No. :	MFCD03407485
Formula :	C6H5IO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQVZCJDXKDUWDY-UHFFFAOYSA-N
M.W :	268.07	Pubchem ID :	2759869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.32
TPSA :	54.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
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) :	2.27
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.142 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.158 mg/ml ; 0.000591 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.542 mg/ml ; 0.00202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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

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