3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diol

Introduction

CAS No. :	5117-19-1	MDL No. :	MFCD00698694
Formula :	C16H34O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLZWNFNQMJAZGY-UHFFFAOYSA-N
M.W :	370.44	Pubchem ID :	78798
Synonyms :		Chemical Name :	3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diol

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	22
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.94
TPSA :	105.07 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) :	-10.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.52
Log Po/w (XLOGP3) :	-2.18
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.69
Solubility :	1810.0 mg/ml ; 4.88 mol/l
Class :	Highly soluble
Log S (Ali) :	0.5
Solubility :	1180.0 mg/ml ; 3.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.171 mg/ml ; 0.000461 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.49

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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