37566-39-5 5-Bromo-1,3,4-thiadiazol-2-amine

Introduction

CAS No. :	37566-39-5	MDL No. :	MFCD00464325
Formula :	C2H2BrN3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GLYQQFBHCFPEEU-UHFFFAOYSA-N
M.W :	180.03	Pubchem ID :	3650883
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 :	1.0
Molar Refractivity :	32.01
TPSA :	80.04 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.3 mg/ml ; 0.00725 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.879 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	6.94 mg/ml ; 0.0385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H319	Packing Group:
GHS Pictogram:

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