16-(tert-Butoxy)-16-oxohexadecanoic acid

Introduction

CAS No. :	843666-27-3	MDL No. :	MFCD23136039
Formula :	C20H38O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXJICNOLPKEOLU-UHFFFAOYSA-N
M.W :	342.51	Pubchem ID :	57817723
Synonyms :		Chemical Name :	16-(tert-Butoxy)-16-oxohexadecanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	17
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.35
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) :	-3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	6.66
Log Po/w (WLOGP) :	5.87
Log Po/w (MLOGP) :	4.11
Log Po/w (SILICOS-IT) :	5.86
Consensus Log Po/w :	5.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00314 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.8
Solubility :	0.00000546 mg/ml ; 0.0000000159 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000561 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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