4,7,10,13-Tetraoxahexadecane-1,16-dinitrile

Introduction

CAS No. :	57741-46-5	MDL No. :	MFCD00483880
Formula :	C12H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCHBZKXCYRHBDY-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	93786
Synonyms :		Chemical Name :	4,7,10,13-Tetraoxahexadecane-1,16-dinitrile

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.64
TPSA :	84.5 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) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-1.14
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.05
Solubility :	285.0 mg/ml ; 1.11 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.31
Solubility :	126.0 mg/ml ; 0.491 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.22 mg/ml ; 0.000857 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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