2-Bromo-5-nitro-1,3,4-thiadiazole

Introduction

CAS No. :	22758-10-7	MDL No. :	MFCD12923090
Formula :	C2BrN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMLSYAVGEQIGQC-UHFFFAOYSA-N
M.W :	210.01	Pubchem ID :	12207870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.43
TPSA :	99.84 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.722 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.116 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	14.5 mg/ml ; 0.069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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