2-Hydroxy-N,N,N-trimethylethanaminium tetrathiomolybdate

Introduction

CAS No. :	649749-10-0	MDL No. :	MFCD25976790
Formula :	C10H28MoN2O2S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSWNJZRQQVVVJT-UHFFFAOYSA-L
M.W :	432.54	Pubchem ID :	18442052
Synonyms :	Bis(choline)tetrathiomolybdate;​Bis-Choline Tetrathiomolybdate;ALXN1840;Decuprate;Bis-choline tetrathiomolybdate	Chemical Name :	2-Hydroxy-N,N,N-trimethylethanaminium tetrathiomolybdate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.28
TPSA :	104.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	-7.44
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0609 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0183 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	23.8 mg/ml ; 0.0551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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