2,2,2-Trifluoro-1-(furan-2-yl)ethan-1-amine hydrochloride

Introduction

CAS No. :	65686-91-1	MDL No. :	MFCD22369890
Formula :	C6H7ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DISUAXNVCVWUGH-UHFFFAOYSA-N
M.W :	201.57	Pubchem ID :	71755860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.34
TPSA :	39.16 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.768 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.08 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.34 mg/ml ; 0.00664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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