Thianthrene 5-oxide

Introduction

CAS No. :	2362-50-7	MDL No. :	MFCD01464038
Formula :	C12H8OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYVGTLXTOJKHJN-UHFFFAOYSA-N
M.W :	232.32	Pubchem ID :	73220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.82
TPSA :	61.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0499 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0367 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.0021 mg/ml ; 0.00000906 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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