tert-Butyl 3-oxocyclobutanecarboxylate

Introduction

CAS No. :	145549-76-4	MDL No. :	MFCD12827541
Formula :	C9H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JINYZTGTQXDUQR-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	10261520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.79
TPSA :	43.37 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	16.1 mg/ml ; 0.0944 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	17.0 mg/ml ; 0.0996 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	4.9 mg/ml ; 0.0288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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