6-Bromo-2-chlorobenzothiazole

Introduction

CAS No. :	80945-86-4	MDL No. :	MFCD04971822
Formula :	C7H3BrClNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJQSMNIZBBEBKI-UHFFFAOYSA-N
M.W :	248.53	Pubchem ID :	2049871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	52.33
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00821 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.52
Solubility :	0.00743 mg/ml ; 0.0000299 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00896 mg/ml ; 0.0000361 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.36

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

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