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[ CAS No. 69863-36-1 ] {[proInfo.proName]}

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Chemical Structure| 69863-36-1
Chemical Structure| 69863-36-1
Structure of 69863-36-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69863-36-1 ]

CAS No. :69863-36-1 MDL No. :MFCD00077042
Formula : C19H21NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :FVKJXAYBJIAXAU-PBHICJAKSA-N
M.W : 343.37 Pubchem ID :7018810
Synonyms :

Calculated chemistry of [ 69863-36-1 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 92.07
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.119 mg/ml ; 0.000347 mol/l
Class : Soluble
Log S (Ali) : -4.29
Solubility : 0.0176 mg/ml ; 0.0000512 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.03
Solubility : 0.00322 mg/ml ; 0.00000938 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.7

Safety of [ 69863-36-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69863-36-1 ]

* 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 [ 69863-36-1 ]
  • Downstream synthetic route of [ 69863-36-1 ]

[ 69863-36-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 42001-91-2 ]
  • [ 501-53-1 ]
  • [ 69863-36-1 ]
Reference: [1] Australian Journal of Chemistry, 2008, vol. 61, # 8, p. 615 - 629
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