4-Bromo-3,5-dichlorobenzotrifluoride

Introduction

CAS No. :	118754-53-3	MDL No. :	MFCD00221020
Formula :	C7H2BrCl2F3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQHSSYROJYPFDV-UHFFFAOYSA-N
M.W :	293.90	Pubchem ID :	1268256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.16
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.75
Log Po/w (WLOGP) :	5.93
Log Po/w (MLOGP) :	5.21
Log Po/w (SILICOS-IT) :	4.84
Consensus Log Po/w :	4.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00345 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.00973 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00128 mg/ml ; 0.00000437 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:
Hazard Statements:	H302-H413	Packing Group:
GHS Pictogram:

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