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[ CAS No. 219766-25-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 219766-25-3
Chemical Structure| 219766-25-3
Structure of 219766-25-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 219766-25-3 ]

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Product Details of [ 219766-25-3 ]

CAS No. :219766-25-3 MDL No. :MFCD00117444
Formula : C22H21N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :TUSCYCAIGRVBMD-UHFFFAOYSA-N
M.W : 407.49 Pubchem ID :2799722
Synonyms :

Calculated chemistry of [ 219766-25-3 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.23
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 117.87
TPSA : 115.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.34
Log Po/w (XLOGP3) : 4.16
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.97
Solubility : 0.00433 mg/ml ; 0.0000106 mol/l
Class : Moderately soluble
Log S (Ali) : -6.29
Solubility : 0.000207 mg/ml ; 0.000000508 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.15
Solubility : 0.0000287 mg/ml ; 0.0000000705 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.37

Safety of [ 219766-25-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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