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[ CAS No. 5302-79-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5302-79-4
Chemical Structure| 5302-79-4
Chemical Structure| 5302-79-4
Structure of 5302-79-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5302-79-4 ]

CAS No. :5302-79-4 MDL No. :MFCD08272073
Formula : C11H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :PYPBAWHTDYSLKJ-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :235817
Synonyms :

Calculated chemistry of [ 5302-79-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.84
TPSA : 35.25 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.397 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.859 mg/ml ; 0.00496 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0252 mg/ml ; 0.000146 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5302-79-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5302-79-4 ]

* 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 [ 5302-79-4 ]
  • Downstream synthetic route of [ 5302-79-4 ]

[ 5302-79-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5302-79-4 ]
  • [ 67247-13-6 ]
Reference: [1] Biochemical Journal, 1959, vol. 72, p. 344,345
  • 2
  • [ 5302-79-4 ]
  • [ 13916-98-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 12, p. 3953 - 3979
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