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[ CAS No. 65678-07-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65678-07-1
Chemical Structure| 65678-07-1
Structure of 65678-07-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65678-07-1 ]

CAS No. :65678-07-1 MDL No. :MFCD02179365
Formula : C14H13BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :ABBADGFSRBWENF-UHFFFAOYSA-N
M.W : 305.17 Pubchem ID :2044
Synonyms :
Tyrphostin AG 1024;AGS 200;AG 1024. Tyrphostin.;Tyrphostin

Calculated chemistry of [ 65678-07-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.64
TPSA : 67.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.0
Log Po/w (WLOGP) : 3.77
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.37
Solubility : 0.0131 mg/ml ; 0.000043 mol/l
Class : Moderately soluble
Log S (Ali) : -5.13
Solubility : 0.00228 mg/ml ; 0.00000748 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0224 mg/ml ; 0.0000735 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 65678-07-1 ]

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

Application In Synthesis of [ 65678-07-1 ]

* 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 [ 65678-07-1 ]
  • Downstream synthetic route of [ 65678-07-1 ]

[ 65678-07-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 65678-06-0 ]
  • [ 109-77-3 ]
  • [ 65678-07-1 ]
Reference: [1] Patent: US4064266, 1977, A,
  • 2
  • [ 88-18-6 ]
  • [ 65678-07-1 ]
Reference: [1] Patent: US4064266, 1977, A,
  • 3
  • [ 65678-11-7 ]
  • [ 65678-07-1 ]
Reference: [1] Patent: US4064266, 1977, A,
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