4-Bromo-2-(trifluoromethoxy)iodobenzene

Introduction

CAS No. :	175278-12-3	MDL No. :	MFCD00179334
Formula :	C7H3BrF3IO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IGWVTCXEZVURNB-UHFFFAOYSA-N
M.W :	366.90	Pubchem ID :	2736422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.54
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	4.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00277 mg/ml ; 0.00000756 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0163 mg/ml ; 0.0000444 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00616 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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