5-Bromo-8-(trifluoromethyl)quinoline

Introduction

CAS No. :	1239460-75-3	MDL No. :	MFCD25542357
Formula :	C10H5BrF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NDIXNUDOSIZUCO-UHFFFAOYSA-N
M.W :	276.05	Pubchem ID :	68754974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.45
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0283 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.204 mg/ml ; 0.000738 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.00101 mg/ml ; 0.00000365 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.66

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