2-Chloro-3,5-dibromobenzotrifluoride

Introduction

CAS No. :	1027512-27-1	MDL No. :	MFCD09800690
Formula :	C7H2Br2ClF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YPISBIZKLWHNPX-UHFFFAOYSA-N
M.W :	338.35	Pubchem ID :	25067292
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 :	51.85
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) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00165 mg/ml ; 0.00000487 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00746 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000906 mg/ml ; 0.00000268 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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