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[ CAS No. 60886-80-8 ] (3aS,6R)-8,8-Dimethyl-4,5,6,7-tetrahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide

Cat. No.: A204918
Chemical Structure| 60886-80-8
Chemical Structure| 60886-80-8
Structure of 60886-80-8 * Storage: Sealed in dry,Room Temperature
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98% 5g $16.00 Inquiry Inquiry
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* Storage: Sealed in dry,Room Temperature

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Product Details of [ 60886-80-8 ]

CAS No. :60886-80-8 MDL No. :MFCD09992876
Formula : C10H15NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 213.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 60886-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.3
TPSA : 54.88 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 3.06 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 3.2 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.564 mg/ml ; 0.00264 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.11

Safety of [ 60886-80-8 ]

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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