Methyl 5-bromo-2-iodobenzoate

Introduction

CAS No. :	181765-86-6	MDL No. :	MFCD00144771
Formula :	C8H6BrIO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJRHLSZJEFJDLA-UHFFFAOYSA-N
M.W :	340.94	Pubchem ID :	11078356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.14
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0151 mg/ml ; 0.0000444 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.66
Solubility :	0.0741 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0195 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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