2,5,8,11-Tetraoxatridecan-13-ol

Introduction

CAS No. :	23783-42-8	MDL No. :	MFCD00041756
Formula :	C9H20O5	Boiling Point :	-
Linear Structure Formula :	H(OCH2CH2)4OCH3	InChI Key :	ZNYRFEPBTVGZDN-UHFFFAOYSA-N
M.W :	208.25	Pubchem ID :	90263
Synonyms :		Chemical Name :	2,5,8,11-Tetraoxatridecan-13-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.88
TPSA :	57.15 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) :	-8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.26
Solubility :	376.0 mg/ml ; 1.8 mol/l
Class :	Highly soluble
Log S (Ali) :	0.34
Solubility :	454.0 mg/ml ; 2.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.63 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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