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[ CAS No. 64704-23-0 ]

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Chemical Structure| 64704-23-0
Chemical Structure| 64704-23-0
Structure of 64704-23-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64704-23-0 ]

CAS No. :64704-23-0 MDL No. :MFCD00037206
Formula : C6H10N2Na2O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :PLVPMKWGXOOSKL-RGVONZFCSA-L
M.W :284.26 g/mol Pubchem ID :21119610
Synonyms :

Calculated chemistry of [ 64704-23-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.21
TPSA : 182.9 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) : -11.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : -25.45
Log Po/w (XLOGP3) : -5.08
Log Po/w (WLOGP) : -3.48
Log Po/w (MLOGP) : -5.83
Log Po/w (SILICOS-IT) : -1.33
Consensus Log Po/w : -8.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 2.06
Solubility : 32600.0 mg/ml ; 115.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.88
Solubility : 21500.0 mg/ml ; 75.8 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.95
Solubility : 2560.0 mg/ml ; 9.02 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.42

Safety of [ 64704-23-0 ]

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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