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[ CAS No. 5633-20-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5633-20-5
Chemical Structure| 5633-20-5
Structure of 5633-20-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5633-20-5 ]

CAS No. :5633-20-5 MDL No. :
Formula : C22H31NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XIQVNETUBQGFHX-UHFFFAOYSA-N
M.W : 357.49 Pubchem ID :4634
Synonyms :

Calculated chemistry of [ 5633-20-5 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 104.79
TPSA : 49.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.3
Log Po/w (XLOGP3) : 4.18
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 3.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0166 mg/ml ; 0.0000465 mol/l
Class : Moderately soluble
Log S (Ali) : -4.93
Solubility : 0.00416 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00614 mg/ml ; 0.0000172 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.15

Safety of [ 5633-20-5 ]

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 [ 5633-20-5 ]

* 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 [ 5633-20-5 ]
  • Downstream synthetic route of [ 5633-20-5 ]

[ 5633-20-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5633-20-5 ]
  • [ 10575-25-4 ]
  • [ 4335-77-7 ]
Reference: [1] Biological and Pharmaceutical Bulletin, 1997, vol. 20, # 8, p. 869 - 873
  • 2
  • [ 1508-65-2 ]
  • [ 5633-20-5 ]
Reference: [1] Patent: WO2009/122429, 2009, A2, . Location in patent: Page/Page column 7
  • 3
  • [ 10575-25-4 ]
  • [ 4335-77-7 ]
  • [ 5633-20-5 ]
Reference: [1] Patent: US2009/247628, 2009, A1, . Location in patent: Page/Page column 53-54
  • 4
  • [ 22396-77-6 ]
  • [ 10399-13-0 ]
  • [ 5633-20-5 ]
Reference: [1] Patent: WO2009/122429, 2009, A2, . Location in patent: Page/Page column 6-7
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