1,2-Thiazinane 1,1-dioxide

Introduction

CAS No. :	37441-50-2	MDL No. :	MFCD04038916
Formula :	C4H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DNGMYXZLJGHHOM-UHFFFAOYSA-N
M.W :	135.18	Pubchem ID :	303508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.91
TPSA :	54.55 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	36.8 mg/ml ; 0.272 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	41.8 mg/ml ; 0.309 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	15.7 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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

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