7-Bromo-2-chloro-6-methoxybenzo[d]thiazole

Introduction

CAS No. :	911056-05-8	MDL No. :	MFCD12827957
Formula :	C8H5BrClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBDBYQQQJMRNSL-UHFFFAOYSA-N
M.W :	278.55	Pubchem ID :	23148836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.82
TPSA :	50.36 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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00816 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00485 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.0076 mg/ml ; 0.0000273 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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