75318-43-3 4,5-Dichloro-1,2,3-dithiazol-1-ium chloride

Introduction

CAS No. :	75318-43-3	MDL No. :	MFCD03426194
Formula :	C2Cl3NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIZMCFUMSHISLW-UHFFFAOYSA-M
M.W :	208.52	Pubchem ID :	11095847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.27
TPSA :	69.37 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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0387 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.00621 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.63 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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