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[ CAS No. 3601-89-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3601-89-6
Chemical Structure| 3601-89-6
Structure of 3601-89-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3601-89-6 ]

CAS No. :3601-89-6 MDL No. :MFCD00079148
Formula : C21H21ClO5 Boiling Point : -
Linear Structure Formula :- InChI Key :FJHSYOMVMMNQJQ-PAMZHZACSA-N
M.W : 388.84 Pubchem ID :12907234
Synonyms :

Calculated chemistry of [ 3601-89-6 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 101.45
TPSA : 61.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.44
Log Po/w (XLOGP3) : 4.92
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 4.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.22
Solubility : 0.00236 mg/ml ; 0.00000606 mol/l
Class : Moderately soluble
Log S (Ali) : -5.96
Solubility : 0.000431 mg/ml ; 0.00000111 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.18
Solubility : 0.000259 mg/ml ; 0.000000665 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.07

Safety of [ 3601-89-6 ]

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 [ 3601-89-6 ]

* 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 [ 3601-89-6 ]
  • Downstream synthetic route of [ 3601-89-6 ]

[ 3601-89-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 931-86-2 ]
  • [ 3601-89-6 ]
  • [ 2353-33-5 ]
Reference: [1] Patent: EP2371825, 2011, A1, . Location in patent: Page/Page column 9
[2] Patent: US2011/245485, 2011, A1, . Location in patent: Page/Page column 7
  • 2
  • [ 4330-34-1 ]
  • [ 3601-89-6 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 24, p. 8617 - 8626
[2] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 2, p. 207 - 212
[3] Pharmaceutical Chemistry Journal, 1999, vol. 33, # 7, p. 372 - 376
[4] Chemistry Letters, 2004, vol. 33, # 12, p. 1554 - 1555
  • 3
  • [ 452-51-7 ]
  • [ 3601-89-6 ]
Reference: [1] Chemistry Letters, 2004, vol. 33, # 12, p. 1554 - 1555
  • 4
  • [ 51255-17-5 ]
  • [ 3601-89-6 ]
Reference: [1] Chemistry Letters, 2004, vol. 33, # 12, p. 1554 - 1555
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