Methyl 4-acetamido-5-iodo-2-methoxybenzoate

Introduction

CAS No. :	201214-53-1	MDL No. :	MFCD13192093
Formula :	C11H12INO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBIIHFLPYDIZCG-UHFFFAOYSA-N
M.W :	349.12	Pubchem ID :	10783973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.24
TPSA :	64.63 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.415 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	1.01 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.044 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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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