N,N'-1,2-Ethanediyl bis-hexadecanamide

Introduction

CAS No. :	5518-18-3	MDL No. :	MFCD19705254
Formula :	C34H68N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAXZKOFYXXDTFH-UHFFFAOYSA-N
M.W :	536.92	Pubchem ID :	79654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	33
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	171.56
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	0.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.91
Log Po/w (XLOGP3) :	13.51
Log Po/w (WLOGP) :	10.18
Log Po/w (MLOGP) :	6.11
Log Po/w (SILICOS-IT) :	11.85
Consensus Log Po/w :	9.91

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.5
Solubility :	0.000000169 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-14.79
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.58
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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