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[ CAS No. 407623-83-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 407623-83-0
Chemical Structure| 407623-83-0
Chemical Structure| 407623-83-0
Structure of 407623-83-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 407623-83-0 ]

CAS No. :407623-83-0 MDL No. :MFCD18416670
Formula : C12H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SLGGUHTWKIMKSM-UHFFFAOYSA-N
M.W : 201.22 Pubchem ID :22632542
Synonyms :

Calculated chemistry of [ 407623-83-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.83
TPSA : 39.19 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) : 1.84
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.288 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.333 mg/ml ; 0.00165 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0131 mg/ml ; 0.000065 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 407623-83-0 ]

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 [ 407623-83-0 ]

* 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 [ 407623-83-0 ]
  • Downstream synthetic route of [ 407623-83-0 ]

[ 407623-83-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7651-83-4 ]
  • [ 6737-42-4 ]
  • [ 407623-83-0 ]
Reference: [1] Patent: US2003/186969, 2003, A1,
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