3,6,9,12,15-Pentaoxaheptadecane-1,17-diol

Introduction

CAS No. :	2615-15-8	MDL No. :	MFCD00002877
Formula :	C12H26O7	Boiling Point :	-
Linear Structure Formula :	HO(CH2CH2O)5CH2CH2OH	InChI Key :	IIRDTKBZINWQAW-UHFFFAOYSA-N
M.W :	282.33	Pubchem ID :	17472
Synonyms :		Chemical Name :	3,6,9,12,15-Pentaoxaheptadecane-1,17-diol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.55
TPSA :	86.61 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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	-1.88
Log Po/w (WLOGP) :	-0.95
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.65
Solubility :	1260.0 mg/ml ; 4.47 mol/l
Class :	Highly soluble
Log S (Ali) :	0.58
Solubility :	1080.0 mg/ml ; 3.81 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.46 mg/ml ; 0.00516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine