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[ CAS No. 61266-36-2 ] {[proInfo.proName]}

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Chemical Structure| 61266-36-2
Chemical Structure| 61266-36-2
Structure of 61266-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61266-36-2 ]

CAS No. :61266-36-2 MDL No. :MFCD00168848
Formula : C11H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QFLBWNWKBXCHKS-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :4448596
Synonyms :

Calculated chemistry of [ 61266-36-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.63
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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.823 mg/ml ; 0.00433 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.694 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.777 mg/ml ; 0.00408 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 61266-36-2 ]

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 [ 61266-36-2 ]

* 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 [ 61266-36-2 ]
  • Downstream synthetic route of [ 61266-36-2 ]

[ 61266-36-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 61266-36-2 ]
  • [ 113100-86-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 16, p. 2502 - 2524
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