tert-Butyl 7-oxo-5-thia-2-azaspiro[3.4]octane-2-carboxylate

Introduction

CAS No. :	1453315-68-8	MDL No. :	MFCD27664878
Formula :	C11H17NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHOZIXXVWRTGSO-UHFFFAOYSA-N
M.W :	243.32	Pubchem ID :	121207724
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.11
TPSA :	71.91 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	4.21 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	2.08 mg/ml ; 0.00855 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	4.12 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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