Methyl 6-bromobenzo[d]thiazole-2-carboxylate

Introduction

CAS No. :	1187928-41-1	MDL No. :	MFCD12913873
Formula :	C9H6BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYRMISDDHIOACX-UHFFFAOYSA-N
M.W :	272.12	Pubchem ID :	53408396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.6
TPSA :	67.43 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0324 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0122 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0344 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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