1-Chloro-4-propoxy-9H-thioxanthen-9-one

Introduction

CAS No. :	142770-42-1	MDL No. :	MFCD00191928
Formula :	C16H13ClO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKQJCUYEEABXNK-UHFFFAOYSA-N
M.W :	304.79	Pubchem ID :	5212856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.72
TPSA :	54.54 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) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	5.0
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	6.08
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00192 mg/ml ; 0.00000631 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.89
Solubility :	0.000397 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.00004 mg/ml ; 0.000000131 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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

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