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[ CAS No. 160982-16-1 ] (S)-6-Chloro-4-hydroxy-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine 1,1-dioxide

Cat. No.: A106265
Chemical Structure| 160982-16-1
Chemical Structure| 160982-16-1
Structure of 160982-16-1 * Storage: Keep in dark place,Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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Product Details of [ 160982-16-1 ]

CAS No. :160982-16-1 MDL No. :MFCD09033311
Formula : C6H6ClNO3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :OFJGKGNJDCLNPM-SCSAIBSYSA-N
M.W : 239.70 Pubchem ID :11746721
Synonyms :

Calculated chemistry of [ 160982-16-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.15
TPSA : 103.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : 1.61
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) : -2.11
Solubility : 1.87 mg/ml ; 0.00779 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.7 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.01
Solubility : 2.33 mg/ml ; 0.00973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.54

Safety of [ 160982-16-1 ]

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:
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