71216-20-1 5-Bromo-2-mercaptobenzothiazole

Introduction

CAS No. :	71216-20-1	MDL No. :	MFCD08460052
Formula :	C7H4BrNS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKHQGCOLOHTELL-UHFFFAOYSA-N
M.W :	246.15	Pubchem ID :	4408260
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 :	54.57
TPSA :	79.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0289 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00859 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0284 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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