137830-77-4 2-Methyl-1,2,6-thiadiazinane 1,1-dioxide

Introduction

CAS No. :	137830-77-4	MDL No. :	MFCD06657763
Formula :	C4H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXAHKRQLBBUNGK-UHFFFAOYSA-N
M.W :	150.20	Pubchem ID :	10080560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.72
TPSA :	57.79 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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	63.4 mg/ml ; 0.422 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	116.0 mg/ml ; 0.774 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	60.9 mg/ml ; 0.406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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