(S)-2,2,2-Trifluoro-1-(naphthalen-1-yl)ethanamine hydrochloride

Introduction

CAS No. :	2222662-58-8	MDL No. :	MFCD12757432
Formula :	C12H11ClF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OUTCIXNNERQAAI-MERQFXBCSA-N
M.W :	261.67	Pubchem ID :	122198512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.58
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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.014 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0155 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00578 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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