Methyl 4-(4-iodophenoxy)benzoate

Introduction

CAS No. :	21120-76-3	MDL No. :	MFCD00496637
Formula :	C14H11IO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYYOBKIQEKKCMS-UHFFFAOYSA-N
M.W :	354.14	Pubchem ID :	4429091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.95
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00277 mg/ml ; 0.00000783 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.00373 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.000813 mg/ml ; 0.0000023 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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