185836-75-3 (R)-4-(tert-Butoxy)-2-methyl-4-oxobutanoic acid

Introduction

CAS No. :	185836-75-3	MDL No. :	MFCD01862170
Formula :	C9H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSLMNCHJSYDERN-ZCFIWIBFSA-N
M.W :	188.22	Pubchem ID :	10845285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	5
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	8.03 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.76 mg/ml ; 0.00937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	19.0 mg/ml ; 0.101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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