Ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate 2,2,2-trifluoroacetate

Introduction

CAS No. :	1245807-94-6	MDL No. :	MFCD11109486
Formula :	C8H10F3N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWNHEOATMIJKLV-UHFFFAOYSA-N
M.W :	285.18	Pubchem ID :	46856489
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.75
TPSA :	128.54 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) :	-9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	-2.18
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.1
Solubility :	227.0 mg/ml ; 0.795 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	293.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	11.7 mg/ml ; 0.0409 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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