Thioxanthen-9-one

Introduction

CAS No. :	492-22-8	MDL No. :	MFCD00005066
Formula :	C13H8OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YRHRIQCWCFGUEQ-UHFFFAOYSA-N
M.W :	212.27	Pubchem ID :	10295
Synonyms :		Chemical Name :	Thioxanthen-9-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.6
TPSA :	45.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.00926 mg/ml ; 0.0000436 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00483 mg/ml ; 0.0000227 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00095 mg/ml ; 0.00000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.27

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

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