tert-Butyl 1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide

Introduction

CAS No. :	459817-82-4	MDL No. :	MFCD20527196
Formula :	C7H13NO5S	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3C2O2NC2H4O3S	InChI Key :	ALJRPIAYJALVFG-UHFFFAOYSA-N
M.W :	223.25	Pubchem ID :	23584020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.22
TPSA :	81.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	10.2 mg/ml ; 0.0456 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.73 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	102.0 mg/ml ; 0.456 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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