(1R)-1-[6-(trifluoromethyl)(3-pyridyl)]ethylamine

Introduction

CAS No. :	1071435-61-4	MDL No. :	MFCD09256746
Formula :	C8H9F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBSGXPCKIDZNIF-RXMQYKEDSA-N
M.W :	190.17	Pubchem ID :	55278063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	41.72
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 :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.52 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	6.95 mg/ml ; 0.0365 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.195 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	1760
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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