2,4,6,8-Tetraoxanonane

Introduction

CAS No. :	13353-03-2	MDL No. :	MFCD26792354
Formula :	C5H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NYENPQBYHWPGNG-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	54136657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.49
TPSA :	36.92 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	77.6 mg/ml ; 0.57 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	75.9 mg/ml ; 0.557 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	21.6 mg/ml ; 0.158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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