(R)-2-Benzyl-4-(tert-butoxy)-4-oxobutanoic acid

Introduction

CAS No. :	122225-33-6	MDL No. :	MFCD12755810
Formula :	C15H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWMRLCPQQCHIBH-GFCCVEGCSA-N
M.W :	264.32	Pubchem ID :	13584974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.96
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.384 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0832 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0778 mg/ml ; 0.000294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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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