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[ CAS No. 1228690-19-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1228690-19-4
Chemical Structure| 1228690-19-4
Structure of 1228690-19-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1228690-19-4 ]

CAS No. :1228690-19-4 MDL No. :MFCD20486575
Formula : C27H23ClN2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :WWQTWEWAPUCDDZ-QGZVFWFLSA-N
M.W : 490.93 Pubchem ID :46240292
Synonyms :

Calculated chemistry of [ 1228690-19-4 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.15
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 133.98
TPSA : 101.66 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 5.62
Log Po/w (WLOGP) : 6.39
Log Po/w (MLOGP) : 3.8
Log Po/w (SILICOS-IT) : 5.74
Consensus Log Po/w : 4.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.32
Solubility : 0.000237 mg/ml ; 0.000000482 mol/l
Class : Poorly soluble
Log S (Ali) : -7.52
Solubility : 0.0000149 mg/ml ; 0.0000000303 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.58
Solubility : 0.000000129 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.55

Safety of [ 1228690-19-4 ]

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 [ 1228690-19-4 ]

* 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 [ 1228690-19-4 ]

[ 1228690-19-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1228690-21-8 ]
  • [ 1228690-19-4 ]
Reference: [1] Patent: US2010/152257, 2010, A1, . Location in patent: Page/Page column 23-24
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