40052-13-9|3-Tert-butoxy-3-oxopropanoic acid

Introduction

CAS No. :	40052-13-9	MDL No. :	MFCD00191886
Formula :	C7H12O4	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3CO2CCH2CO2H	InChI Key :	NGGGZUAEOKRHMA-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	545853
Synonyms :		Chemical Name :	3-tert-Butoxy-3-oxopropanoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.86
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	13.5 mg/ml ; 0.0845 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.07 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	45.5 mg/ml ; 0.284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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