1-Bromo-2,4,5-trifluoro-3-methylbenzene

Introduction

CAS No. :	112822-82-9	MDL No. :	MFCD16621735
Formula :	C7H4BrF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MARJTTMEOKZEQJ-UHFFFAOYSA-N
M.W :	225.01	Pubchem ID :	14052567
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.98
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0444 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.25 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00742 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
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