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

Introduction

CAS No. :	56131-47-6	MDL No. :	MFCD04115994
Formula :	C7H3BrClF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWTJMEQXGJMZMM-UHFFFAOYSA-N
M.W :	259.45	Pubchem ID :	3283173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	44.15
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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0115 mg/ml ; 0.0000442 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0378 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00456 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine