2,5,8,11,14,17-Hexaoxanonadecan-19-ol

Introduction

CAS No. :	23601-40-3	MDL No. :	MFCD00045996
Formula :	C13H28O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHHGCKHKTAJLOM-UHFFFAOYSA-N
M.W :	296.36	Pubchem ID :	90207
Synonyms :		Chemical Name :	2,5,8,11,14,17-Hexaoxanonadecan-19-ol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	17
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.28
TPSA :	75.61 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) :	-9.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	-1.34
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.29
Solubility :	576.0 mg/ml ; 1.94 mol/l
Class :	Highly soluble
Log S (Ali) :	0.25
Solubility :	529.0 mg/ml ; 1.78 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.307 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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