Potassium (S)-2-(6-hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate

Introduction

CAS No. :	115144-35-9	MDL No. :	MFCD00044928
Formula :	C11H7KN2O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	318.41	Pubchem ID :	-
Synonyms :	Firefly luciferin potassium;Beetle Luciferin potassium;D-Luciferin (potassium salt);D-Luciferin Potassium Salt;D-(-)-Luciferin potassium	Chemical Name :	Potassium (S)-2-(6-hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.35
TPSA :	139.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.83
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	-0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.116 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-4.79
Solubility :	0.00519 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.984 mg/ml ; 0.00309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.69

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

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