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[ CAS No. 6485-39-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6485-39-8
Chemical Structure| 6485-39-8
Structure of 6485-39-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6485-39-8 ]

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Product Details of [ 6485-39-8 ]

CAS No. :6485-39-8 MDL No. :MFCD00867656
Formula : C12H22MnO14 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 445.23 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 6485-39-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 14
Num. H-bond acceptors : 14.0
Num. H-bond donors : 10.0
Molar Refractivity : 73.99
TPSA : 254.9 ?2

Pharmacokinetics

GI absorption : Low
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) : -13.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -6.11
Log Po/w (WLOGP) : -7.14
Log Po/w (MLOGP) : -5.66
Log Po/w (SILICOS-IT) : -5.05
Consensus Log Po/w : -4.79

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 2.17
Solubility : 66300.0 mg/ml ; 149.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.44
Solubility : 12200.0 mg/ml ; 27.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 5.22
Solubility : 74200000.0 mg/ml ; 167000.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.51

Safety of [ 6485-39-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P305+P351+P338-P337+P313 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:
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