N,N'-(Oxybis(4,1-phenylene))diacetamide

Introduction

CAS No. :	3070-86-8	MDL No. :	MFCD00050458
Formula :	C16H16N2O3	Boiling Point :	No data available
Linear Structure Formula :	(CH3CONHC6H4)2O	InChI Key :	BUGCHAIWUSBYIZ-UHFFFAOYSA-N
M.W :	284.31	Pubchem ID :	95125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.58
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.234 mg/ml ; 0.000822 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.123 mg/ml ; 0.000432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00107 mg/ml ; 0.00000375 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine