4,7,10,13,16-Pentaoxanonadecane-1,19-dioic acid

Introduction

CAS No. :	439114-13-3	MDL No. :	MFCD11041120
Formula :	C14H26O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRTJBJNTMHDBAI-UHFFFAOYSA-N
M.W :	338.35	Pubchem ID :	18374596
Synonyms :		Chemical Name :	4,7,10,13,16-Pentaoxanonadecane-1,19-dioic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	18
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.38
TPSA :	120.75 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) :	-9.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	-1.52
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.21
Solubility :	546.0 mg/ml ; 1.61 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.51
Solubility :	105.0 mg/ml ; 0.309 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	2.36 mg/ml ; 0.00698 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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

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