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[ CAS No. 649749-10-0 ] {[proInfo.proName]}

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Chemical Structure| 649749-10-0
Chemical Structure| 649749-10-0
Structure of 649749-10-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 649749-10-0 ]

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

Calculated chemistry of [ 649749-10-0 ]

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

Safety of [ 649749-10-0 ]

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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