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[ CAS No. 202745-74-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 202745-74-2
Chemical Structure| 202745-74-2
Chemical Structure| 202745-74-2
Structure of 202745-74-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 202745-74-2 ]

CAS No. :202745-74-2 MDL No. :MFCD27965131
Formula : C12H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DONAUJDYIXJJJF-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :53770857
Synonyms :

Calculated chemistry of [ 202745-74-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.29
TPSA : 31.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.366 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.627 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0946 mg/ml ; 0.000466 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 202745-74-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 202745-74-2 ]

* 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 [ 202745-74-2 ]
  • Downstream synthetic route of [ 202745-74-2 ]

[ 202745-74-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 202745-74-2 ]
  • [ 202745-73-1 ]
Reference: [1] Heterocycles, 2006, vol. 67, # 2, p. 643 - 653
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