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[ CAS No. 38853-28-0 ] {[proInfo.proName]}

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Chemical Structure| 38853-28-0
Chemical Structure| 38853-28-0
Structure of 38853-28-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38853-28-0 ]

CAS No. :38853-28-0 MDL No. :MFCD20921505
Formula : C14H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ANRLTZBTFFXIPU-UHFFFAOYSA-N
M.W : 244.24 Pubchem ID :53652589
Synonyms :

Calculated chemistry of [ 38853-28-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.4
TPSA : 66.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.155 mg/ml ; 0.000636 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.06 mg/ml ; 0.000246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0333 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 38853-28-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38853-28-0 ]

* 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 [ 38853-28-0 ]
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