7-(tert-Butoxy)-7-oxoheptanoic acid

Introduction

CAS No. :	1469894-57-2	MDL No. :	MFCD30720967
Formula :	C11H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUTDCEYUFAPSIR-UHFFFAOYSA-N
M.W :	216.27	Pubchem ID :	21999792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.09
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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.58 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.39 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.41 mg/ml ; 0.00653 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.03

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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