Tetrahydrofuran-2-carboxamide

Introduction

CAS No. :	91470-28-9	MDL No. :	MFCD03929553
Formula :	C5H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXHAENUAJYZNOA-UHFFFAOYSA-N
M.W :	115.13	Pubchem ID :	3544692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.03
TPSA :	52.32 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	71.9 mg/ml ; 0.625 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	75.6 mg/ml ; 0.656 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	107.0 mg/ml ; 0.927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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