67319-28-2 2,5,8,11-Tetraoxatetradecan-14-oic acid

Introduction

CAS No. :	67319-28-2	MDL No. :	MFCD11041124
Formula :	C10H20O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZMCJTXKSDDFJRG-UHFFFAOYSA-N
M.W :	236.26	Pubchem ID :	21941826
Synonyms :		Chemical Name :	2,5,8,11-Tetraoxatetradecan-14-oic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.3
TPSA :	74.22 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) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.04
Solubility :	256.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.21
Solubility :	147.0 mg/ml ; 0.621 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	3.34 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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