(R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine hydrochloride

Introduction

CAS No. :	216002-20-9	MDL No. :	MFCD03426128
Formula :	C10H10ClF6N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWSPCWWXKNPRFN-NUBCRITNSA-N
M.W :	293.64	Pubchem ID :	45933766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.89
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	6.53
Log Po/w (MLOGP) :	4.14
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0249 mg/ml ; 0.0000848 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0301 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0165 mg/ml ; 0.0000561 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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