5-Bromo-2-nitrothiazole

Introduction

CAS No. :	182692-69-9	MDL No. :	MFCD28142694
Formula :	C3HBrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RTBUHHOZDGNXDE-UHFFFAOYSA-N
M.W :	209.02	Pubchem ID :	10867526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.64
TPSA :	86.95 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.31 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0528 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.11 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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