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[ CAS No. 256373-96-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 256373-96-3
Chemical Structure| 256373-96-3
Structure of 256373-96-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 256373-96-3 ]

CAS No. :256373-96-3 MDL No. :MFCD30478884
Formula : C20H23N2NaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :LFQQNXFKPNZRFT-UHFFFAOYSA-M
M.W : 426.46 Pubchem ID :91826093
Synonyms :
CP-456773 sodium;CRID3 sodium salt;CP 456,773;MCC950 (sodium salt);CRID3 Sodium

Calculated chemistry of [ 256373-96-3 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.45
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 105.45
TPSA : 104.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.31
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 4.56
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.5
Solubility : 0.0135 mg/ml ; 0.0000318 mol/l
Class : Moderately soluble
Log S (Ali) : -5.26
Solubility : 0.00233 mg/ml ; 0.00000545 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.93
Solubility : 0.000499 mg/ml ; 0.00000117 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.69

Safety of [ 256373-96-3 ]

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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