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[ CAS No. 65162-13-2 ] {[proInfo.proName]}

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Chemical Structure| 65162-13-2
Chemical Structure| 65162-13-2
Structure of 65162-13-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 65162-13-2 ]

CAS No. :65162-13-2 MDL No. :MFCD00040648
Formula : C15H16N2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :MASUWVVNWALEEM-UHFFFAOYSA-M
M.W : 336.36 Pubchem ID :127832
Synonyms :
1-Methoxy PMS;1-Methoxyphenazine methosulfate;1-methoxy-5-Methylphenazinium (methyl sulfate);1-Methoxy-5-methylphenazinium methyl sulfate
Chemical Name :1-Methoxy-5-methylphenazinium Methyl Sulfate

Calculated chemistry of [ 65162-13-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.02
TPSA : 100.81 ?2

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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.83
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.124 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0789 mg/ml ; 0.000235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00665 mg/ml ; 0.0000198 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 4.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.57

Safety of [ 65162-13-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:
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