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[ CAS No. 107777-22-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 107777-22-0
Chemical Structure| 107777-22-0
Chemical Structure| 107777-22-0
Structure of 107777-22-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 107777-22-0 ]

CAS No. :107777-22-0 MDL No. :MFCD21337852
Formula : C14H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JCRVNKIHIKWKKC-UHFFFAOYSA-N
M.W : 214.26 Pubchem ID :69744507
Synonyms :

Calculated chemistry of [ 107777-22-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.21
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.49
TPSA : 37.3 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) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 4.04
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0225 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (Ali) : -4.53
Solubility : 0.00637 mg/ml ; 0.0000297 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.0048 mg/ml ; 0.0000224 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.28

Safety of [ 107777-22-0 ]

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 [ 107777-22-0 ]

* 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.

  • Upstream synthesis route of [ 107777-22-0 ]
  • Downstream synthetic route of [ 107777-22-0 ]

[ 107777-22-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 107619-36-3 ]
  • [ 107777-22-0 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1645,1647; engl. Ausg. S. 1715, 1717
  • 2
  • [ 2765-18-6 ]
  • [ 107777-22-0 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1645,1647; engl. Ausg. S. 1715, 1717
  • 3
  • [ 100709-76-0 ]
  • [ 107777-22-0 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1645,1647; engl. Ausg. S. 1715, 1717
  • 4
  • [ 101431-28-1 ]
  • [ 107777-22-0 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1645,1647; engl. Ausg. S. 1715, 1717
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