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[ CAS No. 184351-56-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 184351-56-2
Chemical Structure| 184351-56-2
Structure of 184351-56-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 184351-56-2 ]

CAS No. :184351-56-2 MDL No. :MFCD07369684
Formula : C11H12KNO3S Boiling Point : -
Linear Structure Formula :- InChI Key :ZWIOSPCYIJAHKM-UHFFFAOYSA-M
M.W : 277.38 Pubchem ID :23681862
Synonyms :

Calculated chemistry of [ 184351-56-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.14
TPSA : 77.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.25
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 1.11 mg/ml ; 0.004 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.57 mg/ml ; 0.00567 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.09 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.99

Safety of [ 184351-56-2 ]

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