4-Bromo-8-(trifluoromethoxy)quinoline

Introduction

CAS No. :	1189105-60-9	MDL No. :	MFCD12674964
Formula :	C10H5BrF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	STBZTALIYXDJFB-UHFFFAOYSA-N
M.W :	292.05	Pubchem ID :	45599360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.13
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0294 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.135 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00197 mg/ml ; 0.00000673 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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