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[ CAS No. 97240-79-4 ] {[proInfo.proName]}

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Chemical Structure| 97240-79-4
Chemical Structure| 97240-79-4
Structure of 97240-79-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 97240-79-4 ]

CAS No. :97240-79-4 MDL No. :MFCD00865320
Formula : C12H21NO8S Boiling Point : -
Linear Structure Formula :- InChI Key :KJADKKWYZYXHBB-XBWDGYHZSA-N
M.W : 339.36 Pubchem ID :5284627
Synonyms :
McN 4853;RWJ 17021;Topax;Tipiramato;HSDB-7531;TPM
Chemical Name :((3aS,5aR,8aR,8bS)-2,2,7,7-Tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate

Calculated chemistry of [ 97240-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.75
TPSA : 123.92 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : -0.83
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : -0.91
Consensus Log Po/w : 0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 20.3 mg/ml ; 0.0598 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 17.3 mg/ml ; 0.051 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.02
Solubility : 32.6 mg/ml ; 0.0959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.94

Safety of [ 97240-79-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H351-H361 Packing Group:N/A
GHS Pictogram:
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