2-Bromobenzothiazole

Introduction

CAS No. :	2516-40-7	MDL No. :	MFCD02681887
Formula :	C7H4BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DRLMMVPCYXFPEP-UHFFFAOYSA-N
M.W :	214.08	Pubchem ID :	612040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.32
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0429 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0698 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0317 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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