1-Hydroxy-3,6,9,12-tetraoxapentadecan-15-oic acid

Introduction

CAS No. :	937188-59-5	MDL No. :	MFCD22574805
Formula :	C11H22O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQWLGZFJGVEDCQ-UHFFFAOYSA-N
M.W :	266.29	Pubchem ID :	21896924
Synonyms :		Chemical Name :	1-Hydroxy-3,6,9,12-tetraoxapentadecan-15-oic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.26
TPSA :	94.45 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) :	-9.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	-1.55
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.41
Solubility :	684.0 mg/ml ; 2.57 mol/l
Class :	Highly soluble
Log S (Ali) :	0.07
Solubility :	316.0 mg/ml ; 1.19 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	5.42 mg/ml ; 0.0204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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