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[ CAS No. 2555-28-4 ] {[proInfo.proName]}

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Chemical Structure| 2555-28-4
Chemical Structure| 2555-28-4
Structure of 2555-28-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2555-28-4 ]

CAS No. :2555-28-4 MDL No. :MFCD00009773
Formula : C11H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :UDFPKNSWSYBIHO-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :390807
Synonyms :
7-Methoxy-4-methylcoumarin

Calculated chemistry of [ 2555-28-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.94
TPSA : 39.44 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.247 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.385 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0142 mg/ml ; 0.0000745 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 2555-28-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2555-28-4 ]

* 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.

  • Upstream synthesis route of [ 2555-28-4 ]
  • Downstream synthetic route of [ 2555-28-4 ]

[ 2555-28-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2555-28-4 ]
  • [ 529-84-0 ]
Reference: [1] Indian Journal of Pharmacy, 1951, vol. 13, p. 200,203
[2] Journal of the Indian Chemical Society, 1950, vol. 27, p. 369,373
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