N1,N2-Bis(furan-2-ylmethyl)oxalamide

Introduction

CAS No. :	69010-90-8	MDL No. :	MFCD00090454
Formula :	C12H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRURWFXKCKASSN-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	330826
Synonyms :	N,N'-Difurfuryloxamide;N1,N2-Bis(furan-2-ylmethyl)oxalamide	Chemical Name :	N1,N2-Bis(furan-2-ylmethyl)oxalamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.85
TPSA :	84.48 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	6.16 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	4.1 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0173 mg/ml ; 0.0000695 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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