N1,N1,N6,N6-Tetrakis(2-hydroxyethyl)adipamide

Introduction

CAS No. :	6334-25-4	MDL No. :	MFCD07787618
Formula :	C14H28N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OKRNLSUTBJUVKA-UHFFFAOYSA-N
M.W :	320.38	Pubchem ID :	95283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	80.25
TPSA :	121.54 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	-2.93
Log Po/w (WLOGP) :	-1.83
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	-0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.01
Solubility :	3270.0 mg/ml ; 10.2 mol/l
Class :	Highly soluble
Log S (Ali) :	0.94
Solubility :	2770.0 mg/ml ; 8.65 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	33.0 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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