Methyl 2-iodo-4,5-dimethoxybenzoate

Introduction

CAS No. :	173043-61-3	MDL No. :	MFCD09800786
Formula :	C10H11IO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFQDMAXTSBDKRB-UHFFFAOYSA-N
M.W :	322.10	Pubchem ID :	11759063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.42
TPSA :	44.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.14 mg/ml ; 0.000434 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.361 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.071 mg/ml ; 0.00022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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

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