(E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid

Introduction

CAS No. :	135355-96-3	MDL No. :	MFCD08669525
Formula :	C8H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAXKSCVINAKVNE-SNAWJCMRSA-N
M.W :	172.18	Pubchem ID :	5797551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.19
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	11.1 mg/ml ; 0.0643 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	2.79 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	99.3 mg/ml ; 0.577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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