2-(Azetidin-3-yl)acetic acid 2,2,2-Trifluoroacetic acid salt

Introduction

CAS No. :	1202076-02-5	MDL No. :	MFCD27986865
Formula :	C7H10F3NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSGNZLKPHTZPDM-UHFFFAOYSA-N
M.W :	229.15	Pubchem ID :	67112606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.21
TPSA :	86.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	-0.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.23
Solubility :	388.0 mg/ml ; 1.69 mol/l
Class :	Highly soluble
Log S (Ali) :	0.76
Solubility :	1310.0 mg/ml ; 5.71 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	128.0 mg/ml ; 0.557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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