Methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate

Introduction

CAS No. :	152300-56-6	MDL No. :	MFCD10478334
Formula :	C4H3BrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HJPUHNZGOZGRMJ-UHFFFAOYSA-N
M.W :	223.05	Pubchem ID :	19017703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.89
TPSA :	80.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.3

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 :	0.78 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.296 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.09 mg/ml ; 0.0139 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:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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