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[ CAS No. 20123-80-2 ] {[proInfo.proName]}

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Chemical Structure| 20123-80-2
Chemical Structure| 20123-80-2
Structure of 20123-80-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20123-80-2 ]

CAS No. :20123-80-2 MDL No. :MFCD00867249
Formula : C12H10CaO10S2 Boiling Point : -
Linear Structure Formula :- InChI Key :QGNBTYAQAPLTMX-UHFFFAOYSA-L
M.W : 418.41 Pubchem ID :29963
Synonyms :
Chemical Name :Calcium 2,5-dihydroxybenzenesulfonate

Calculated chemistry of [ 20123-80-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 10.0
Num. H-bond donors : 4.0
Molar Refractivity : 76.99
TPSA : 212.08 ?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) : -8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : -26.06
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : -0.7
Consensus Log Po/w : -4.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.21 mg/ml ; 0.000501 mol/l
Class : Soluble
Log S (Ali) : -5.06
Solubility : 0.00362 mg/ml ; 0.00000864 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -0.6
Solubility : 105.0 mg/ml ; 0.251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 20123-80-2 ]

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:
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