2-Amino-5-bromobenzo[d]thiazole 3-oxide

Introduction

CAS No. :	1216671-97-4	MDL No. :	MFCD12406142
Formula :	C7H5BrN2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	245.10	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.09
TPSA :	79.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0945 mg/ml ; 0.000385 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0495 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	2.08 mg/ml ; 0.00847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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