(R)-1-(5-(Trifluoromethyl)pyridin-2-yl)ethanamine dihydrochloride

Introduction

CAS No. :	2061996-68-5	MDL No. :	MFCD30730067
Formula :	C8H11Cl2F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLLTXCGPJHCQRC-ZJIMSODOSA-N
M.W :	263.09	Pubchem ID :	127264680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.65
TPSA :	38.91 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 :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	4.55
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.134 mg/ml ; 0.00051 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.21 mg/ml ; 0.000799 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.269 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

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:

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