(R)-N-(3-Oxo-3-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)propyl)-4-(trifluoromethoxy)benzamide

Introduction

CAS No. :	2029049-79-2	MDL No. :	MFCD30489750
Formula :	C21H21F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGNRHEDBLPGDDC-GOSISDBHSA-N
M.W :	406.40	Pubchem ID :	71768304
Synonyms :		Chemical Name :	(R)-N-(3-Oxo-3-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)propyl)-4-(trifluoromethoxy)benzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.5
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0119 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00384 mg/ml ; 0.00000945 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.000029 mg/ml ; 0.0000000714 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.05

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