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[ CAS No. 137571-73-4 ] {[proInfo.proName]}

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Chemical Structure| 137571-73-4
Chemical Structure| 137571-73-4
Structure of 137571-73-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 137571-73-4 ]

CAS No. :137571-73-4 MDL No. :MFCD04039957
Formula : C10H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :SCUNOPZGRLWNEJ-UHFFFAOYSA-N
M.W : 210.18 Pubchem ID :3664843
Synonyms :

Calculated chemistry of [ 137571-73-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.99
TPSA : 75.99 ?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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.374 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.104 mg/ml ; 0.000495 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.94
Solubility : 2.42 mg/ml ; 0.0115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 137571-73-4 ]

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:

Application In Synthesis of [ 137571-73-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 137571-73-4 ]
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