2-Bromo-1-fluoro-3-(trifluoromethyl)benzene

Introduction

CAS No. :	104540-42-3	MDL No. :	MFCD00061243
Formula :	C7H3BrF4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UERAGXKMOXUWPC-UHFFFAOYSA-N
M.W :	243.00	Pubchem ID :	517847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.1
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0293 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.126 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00922 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.55

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

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