(S)-1-(3-Bromophenyl)-2,2,2-trifluoroethanamine hydrochloride

Introduction

CAS No. :	878408-46-9	MDL No. :	MFCD12756976
Formula :	C8H8BrClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRGOYEFQAGQGHF-FJXQXJEOSA-N
M.W :	290.51	Pubchem ID :	86767638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.78
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	4.75
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0304 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0656 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.043 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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