12-(tert-Butoxy)-12-oxododecanoic acid

Introduction

CAS No. :	234081-98-2	MDL No. :	MFCD28098251
Formula :	C16H30O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFGCFKJIPBRJGM-UHFFFAOYSA-N
M.W :	286.41	Pubchem ID :	19360945
Synonyms :		Chemical Name :	12-(tert-Butoxy)-12-oxododecanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.12
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0732 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (Ali) :	-5.56
Solubility :	0.000795 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0182 mg/ml ; 0.0000637 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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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