1-Bromo-3-(tert-butyl)-5-fluorobenzene

Introduction

CAS No. :	1123172-38-2	MDL No. :	MFCD13193246
Formula :	C10H12BrF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEZOQSYMVSKUSO-UHFFFAOYSA-N
M.W :	231.10	Pubchem ID :	53435646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.37
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0105 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0181 mg/ml ; 0.0000782 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00415 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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