2-Chloro-9H-thioxanthen-9-one

Introduction

CAS No. :	86-39-5	MDL No. :	MFCD00005067
Formula :	C13H7ClOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCDADJXRUCOCJE-UHFFFAOYSA-N
M.W :	246.71	Pubchem ID :	618848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	70.61
TPSA :	45.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00291 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00125 mg/ml ; 0.00000505 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.000268 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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