(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine

Introduction

CAS No. :	226256-56-0	MDL No. :	MFCD09840270
Formula :	C22H22F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	357.41	Pubchem ID :	-
Synonyms :	AMG 073;Sensipar;Cin	Chemical Name :	(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.43
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.92
Log Po/w (XLOGP3) :	6.14
Log Po/w (WLOGP) :	6.97
Log Po/w (MLOGP) :	5.62
Log Po/w (SILICOS-IT) :	6.52
Consensus Log Po/w :	5.84

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.92
Solubility :	0.000432 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.18
Solubility :	0.000239 mg/ml ; 0.000000668 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.13
Solubility :	0.000000263 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P302+P352-P305+P351+P338-P308+P313-P321-P330-P332+P313-P337+P313-P362+P364-P405-P501	UN#:	2810
Hazard Statements:	H302-H315-H319-H360	Packing Group:	Ⅲ
GHS Pictogram:

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