1H-Thieno[3,2-d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	78756-28-2	MDL No. :	MFCD00106648
Formula :	C6H3NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHTTXSWWWSYDRY-UHFFFAOYSA-N
M.W :	169.16	Pubchem ID :	2777552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.98
TPSA :	91.31 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.22 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.491 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.66 mg/ml ; 0.0039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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

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