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[ CAS No. 5247-86-9 ] {[proInfo.proName]}

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Chemical Structure| 5247-86-9
Chemical Structure| 5247-86-9
Structure of 5247-86-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5247-86-9 ]

CAS No. :5247-86-9 MDL No. :MFCD00665832
Formula : C12H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DSFFPEOQMHEQIH-UHFFFAOYSA-N
M.W : 202.21 Pubchem ID :608759
Synonyms :

Calculated chemistry of [ 5247-86-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.25
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.147 mg/ml ; 0.000729 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.102 mg/ml ; 0.000502 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0532 mg/ml ; 0.000263 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 5247-86-9 ]

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:

Application In Synthesis of [ 5247-86-9 ]

* 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 [ 5247-86-9 ]
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