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[ CAS No. 10572-16-4 ] {[proInfo.proName]}

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Chemical Structure| 10572-16-4
Chemical Structure| 10572-16-4
Structure of 10572-16-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10572-16-4 ]

CAS No. :10572-16-4 MDL No. :MFCD00043748
Formula : C9H9NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RRQDYEMTBDVXQY-UHFFFAOYSA-N
M.W : 211.17 Pubchem ID :351535
Synonyms :

Calculated chemistry of [ 10572-16-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.14
TPSA : 92.35 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : 0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.46 mg/ml ; 0.0069 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.129 mg/ml ; 0.000612 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.71
Solubility : 4.13 mg/ml ; 0.0195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 10572-16-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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