18-(tert-Butoxy)-18-oxooctadecanoic acid

Introduction

CAS No. :	843666-40-0	MDL No. :	MFCD09991735
Formula :	C22H42O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDUQJXKBWRNMKI-UHFFFAOYSA-N
M.W :	370.57	Pubchem ID :	27282473
Synonyms :	18-(tert-Butoxy)-18-oxooctadecanoic acid	Chemical Name :	18-(tert-Butoxy)-18-oxooctadecanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	19
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.96
TPSA :	63.6 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) :	-3.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.81
Log Po/w (XLOGP3) :	7.74
Log Po/w (WLOGP) :	6.65
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	6.73
Consensus Log Po/w :	6.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.000644 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.92
Solubility :	0.000000447 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.0000984 mg/ml ; 0.000000265 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.26

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:

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