2-Bromo-4-chloro-1-(difluoromethyl)benzene

Introduction

CAS No. :	1261476-50-9	MDL No. :	MFCD18391081
Formula :	C7H4BrClF2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZNEQJQZXIMENQW-UHFFFAOYSA-N
M.W :	241.46	Pubchem ID :	66744942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.22
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0189 mg/ml ; 0.0000783 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.56
Solubility :	0.067 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00801 mg/ml ; 0.0000332 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

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

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