11-(tert-Butoxy)-11-oxoundecanoic acid

Introduction

CAS No. :	1789702-17-5	MDL No. :	MFCD30737824
Formula :	C15H28O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRFCVNPOJBZVAQ-UHFFFAOYSA-N
M.W :	272.38	Pubchem ID :	124220479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.31
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.162 mg/ml ; 0.000595 mol/l
Class :	Soluble
Log S (Ali) :	-4.99
Solubility :	0.00281 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0436 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.46

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:

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