2-Iodo-1,3,4-thiadiazole

Introduction

CAS No. :	332133-91-2	MDL No. :	MFCD11112108
Formula :	C2HIN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPSGDHZFVJANQC-UHFFFAOYSA-N
M.W :	212.01	Pubchem ID :	18182172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	32.63
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.783 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	3.56 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.81 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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

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