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[ CAS No. 10502-44-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10502-44-0
Chemical Structure| 10502-44-0
Chemical Structure| 10502-44-0
Structure of 10502-44-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10502-44-0 ]

CAS No. :10502-44-0 MDL No. :MFCD00004233
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ITECRQOOEQWFPE-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :112056
Synonyms :

Calculated chemistry of [ 10502-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.64
TPSA : 66.76 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.51
Solubility : 5.63 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 4.5 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.37
Solubility : 7.74 mg/ml ; 0.0425 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 10502-44-0 ]

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 [ 10502-44-0 ]

* 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 [ 10502-44-0 ]
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