N,N'-(Butane-1,4-diyl)bis(3-oxobutanamide)

Introduction

CAS No. :	78553-70-5	MDL No. :	MFCD01104734
Formula :	C12H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOBHRMCWNBRQFS-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	3435395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.2
TPSA :	92.34 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) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	144.0 mg/ml ; 0.563 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	46.3 mg/ml ; 0.181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.265 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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