1-Bromo-4,5-difluoro-2-methylbenzene

Introduction

CAS No. :	875664-38-3	MDL No. :	MFCD07777160
Formula :	C7H5BrF2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FKEURBCLFHOBDM-UHFFFAOYSA-N
M.W :	207.02	Pubchem ID :	44890785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.02
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	4.22
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0556 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.292 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.013 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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