Methyl 4-ethyl-3-iodobenzoate

Introduction

CAS No. :	51885-91-7	MDL No. :	MFCD11112907
Formula :	C10H11IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTKHZRNJWHCKFS-UHFFFAOYSA-N
M.W :	290.10	Pubchem ID :	44828969
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.21
TPSA :	26.3 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0449 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.104 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0179 mg/ml ; 0.0000618 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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