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[ CAS No. 6359-82-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6359-82-6
Chemical Structure| 6359-82-6
Structure of 6359-82-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6359-82-6 ]

CAS No. :6359-82-6 MDL No. :MFCD00003122
Formula : C16H13N4NaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :UDTJJVCMRRCRDB-UHFFFAOYSA-M
M.W : 380.35 Pubchem ID :23675339
Synonyms :

Calculated chemistry of [ 6359-82-6 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.2
TPSA : 122.97 Ų

Pharmacokinetics

GI absorption : High
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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.2
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : -0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.102 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.0204 mg/ml ; 0.0000536 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.0105 mg/ml ; 0.0000275 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.84

Safety of [ 6359-82-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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