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[ CAS No. 20324-87-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20324-87-2
Chemical Structure| 20324-87-2
Structure of 20324-87-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20324-87-2 ]

CAS No. :20324-87-2 MDL No. :MFCD00068249
Formula : C21H14N2Na2O9S2 Boiling Point : -
Linear Structure Formula :- InChI Key :MOUNHKKCIGVIDI-UHFFFAOYSA-L
M.W : 548.45 Pubchem ID :88489
Synonyms :

Calculated chemistry of [ 20324-87-2 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 4.0
Molar Refractivity : 120.24
TPSA : 212.75 Ų

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) : -8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : -23.73
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 4.64
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : -0.34
Consensus Log Po/w : -3.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.37
Solubility : 0.0234 mg/ml ; 0.0000426 mol/l
Class : Moderately soluble
Log S (Ali) : -5.86
Solubility : 0.000765 mg/ml ; 0.00000139 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.00113 mg/ml ; 0.00000207 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 20324-87-2 ]

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

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Reason: Free-salt