2-Bromo-4-iodobenzamide

Introduction

CAS No. :	1261516-26-0	MDL No. :	MFCD18391622
Formula :	C7H5BrINO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORXZIYFNBWBQCP-UHFFFAOYSA-N
M.W :	325.93	Pubchem ID :	118990823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.95
TPSA :	43.09 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0926 mg/ml ; 0.000284 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.686 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.056 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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