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[ CAS No. 72752-81-9 ] {[proInfo.proName]}

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Chemical Structure| 72752-81-9
Chemical Structure| 72752-81-9
Structure of 72752-81-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 72752-81-9 ]

CAS No. :72752-81-9 MDL No. :MFCD09261169
Formula : C9H7NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :FMCZQIFKXIGAFL-UHFFFAOYSA-N
M.W : 209.22 Pubchem ID :45789990
Synonyms :

Calculated chemistry of [ 72752-81-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.54
TPSA : 91.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.329 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0475 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.163 mg/ml ; 0.00078 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 72752-81-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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