5-(tert-Butoxy)-5-oxopentanoic acid

Introduction

CAS No. :	63128-51-8	MDL No. :	MFCD09759103
Formula :	C9H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZHNAVSRNGLHRD-UHFFFAOYSA-N
M.W :	188.22	Pubchem ID :	11424021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.47
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	12.7 mg/ml ; 0.0673 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.91 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	8.03 mg/ml ; 0.0427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3265
Hazard Statements:	H318	Packing Group:	Ⅱ
GHS Pictogram:

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