3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diol

Introduction

CAS No. :	5579-66-8	MDL No. :	MFCD00698693
Formula :	C20H42O11	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2(OCH2CH2)9OH	InChI Key :	DTPCFIHYWYONMD-UHFFFAOYSA-N
M.W :	458.54	Pubchem ID :	79689
Synonyms :	HO-PEG10-OH	Chemical Name :	3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diol

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	28
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.34
TPSA :	123.53 Ų

Pharmacokinetics

GI absorption :	High
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) :	-10.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.44
Log Po/w (XLOGP3) :	-2.47
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-2.8
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	0.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.72
Solubility :	2410.0 mg/ml ; 5.26 mol/l
Class :	Highly soluble
Log S (Ali) :	0.42
Solubility :	1200.0 mg/ml ; 2.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0202 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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