17-(tert-Butoxy)-17-oxoheptadecanoic acid

Introduction

CAS No. :	905302-44-5	MDL No. :	MFCD30737822
Formula :	C21H40O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCUYTEIVSXQFKX-UHFFFAOYSA-N
M.W :	356.54	Pubchem ID :	58079486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	18
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.16
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) :	-3.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.71
Log Po/w (XLOGP3) :	7.2
Log Po/w (WLOGP) :	6.26
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	6.29
Consensus Log Po/w :	5.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00142 mg/ml ; 0.00000399 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.36
Solubility :	0.00000156 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000235 mg/ml ; 0.000000659 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.15

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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