2,4-Dibromo-1-(trifluoromethoxy)benzene

Introduction

CAS No. :	1840-97-7	MDL No. :	MFCD20233323
Formula :	C7H3Br2F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKHVOILWGQCNJL-UHFFFAOYSA-N
M.W :	319.90	Pubchem ID :	54309454
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 :	48.52
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	5.37
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.0044 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0126 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00628 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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