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[ CAS No. 7220-79-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7220-79-3
Chemical Structure| 7220-79-3
Structure of 7220-79-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7220-79-3 ]

CAS No. :7220-79-3 MDL No. :MFCD00150008
Formula : C16H24ClN3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :XQAXGZLFSSPBMK-UHFFFAOYSA-M
M.W : 373.90 Pubchem ID :104827
Synonyms :
Methylene blue indicator
Chemical Name :3,7-Bis(dimethylamino)phenothiazin-5-ium chloride trihydrate

Calculated chemistry of [ 7220-79-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 104.94
TPSA : 75.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.056 mg/ml ; 0.00015 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.154 mg/ml ; 0.000413 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.28
Solubility : 0.00194 mg/ml ; 0.0000052 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 7220-79-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P403-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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