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[ CAS No. 20666-12-0 ] {[proInfo.proName]}

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Chemical Structure| 20666-12-0
Chemical Structure| 20666-12-0
Structure of 20666-12-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20666-12-0 ]

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Product Details of [ 20666-12-0 ]

CAS No. :20666-12-0 MDL No. :MFCD00161491
Formula : C8H6N3NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 199.14 Pubchem ID :-
Synonyms :
Chemical Name :Sodium 5-amino-1,4-dioxo-3,4-dihydro-1H-phthalazin-2-ide

Calculated chemistry of [ 20666-12-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.63
TPSA : 80.88 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : -0.41
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : -0.7
Consensus Log Po/w : 0.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.47 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.56 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.82 mg/ml ; 0.00914 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 20666-12-0 ]

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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