(S)-2-((S)-1-Carboxyundecyl)-5-oxotetrahydrofuran-2-carboxylic acid

Introduction

CAS No. :	469-77-2	MDL No. :	MFCD00059059
Formula :	C17H28O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	328.40	Pubchem ID :	-
Synonyms :	NSC 244387;(–)-Spiculisporic Acid	Chemical Name :	(S)-2-((S)-1-Carboxyundecyl)-5-oxotetrahydrofuran-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.59
TPSA :	100.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0464 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-6.23
Solubility :	0.000195 mg/ml ; 0.000000595 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.128 mg/ml ; 0.000391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine