4,7,10,13-Tetraoxahexadecane-1,16-dioic acid

Introduction

CAS No. :	31127-85-2	MDL No. :	MFCD22201545
Formula :	C12H22O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGEVPLDBBPWJIC-UHFFFAOYSA-N
M.W :	294.30	Pubchem ID :	11637909
Synonyms :		Chemical Name :	4,7,10,13-Tetraoxahexadecane-1,16-dioic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	15
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.68
TPSA :	111.52 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) :	-9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-1.37
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.19
Solubility :	454.0 mg/ml ; 1.54 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.47
Solubility :	99.4 mg/ml ; 0.338 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	6.9 mg/ml ; 0.0234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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