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[ CAS No. 50508-89-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50508-89-9
Chemical Structure| 50508-89-9
Structure of 50508-89-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50508-89-9 ]

CAS No. :50508-89-9 MDL No. :MFCD18969310
Formula : C15H13Cl2NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :RWDKLJQZPVCCTO-UHFFFAOYSA-N
M.W : 342.24 Pubchem ID :12562369
Synonyms :

Calculated chemistry of [ 50508-89-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.2
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.09
TPSA : 74.41 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 5.09
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 5.66
Consensus Log Po/w : 4.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.16
Solubility : 0.00237 mg/ml ; 0.00000691 mol/l
Class : Moderately soluble
Log S (Ali) : -6.4
Solubility : 0.000138 mg/ml ; 0.000000402 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.53
Solubility : 0.000102 mg/ml ; 0.000000297 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 50508-89-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50508-89-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 50508-89-9 ]
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