Ethyl 2-bromo-5-iodobenzoate

Introduction

CAS No. :	1208075-44-8	MDL No. :	MFCD11520421
Formula :	C9H8BrIO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AESBDCQWLOZBNY-UHFFFAOYSA-N
M.W :	354.97	Pubchem ID :	50998201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.95
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0149 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.71
Solubility :	0.0685 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00817 mg/ml ; 0.000023 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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