3,4-Dichloro-1,2,5-thiadiazole

Introduction

CAS No. :	5728-20-1	MDL No. :	MFCD00010072
Formula :	C2Cl2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YNZQOVYRCBAMEU-UHFFFAOYSA-N
M.W :	155.01	Pubchem ID :	79804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.93
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.262 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.134 mg/ml ; 0.000867 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.13 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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