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[ CAS No. 6422-86-2 ] {[proInfo.proName]}

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Chemical Structure| 6422-86-2
Chemical Structure| 6422-86-2
Structure of 6422-86-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6422-86-2 ]

CAS No. :6422-86-2 MDL No. :MFCD00072256
Formula : C24H38O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RWPICVVBGZBXNA-UHFFFAOYSA-N
M.W : 390.56 Pubchem ID :22932
Synonyms :

Calculated chemistry of [ 6422-86-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 16
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 116.3
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.24
Log Po/w (XLOGP3) : 7.45
Log Po/w (WLOGP) : 6.43
Log Po/w (MLOGP) : 5.24
Log Po/w (SILICOS-IT) : 6.98
Consensus Log Po/w : 6.27

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.06
Solubility : 0.000342 mg/ml ; 0.000000876 mol/l
Class : Poorly soluble
Log S (Ali) : -8.39
Solubility : 0.0000016 mg/ml ; 0.0000000041 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.4
Solubility : 0.0000156 mg/ml ; 0.0000000399 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.87

Safety of [ 6422-86-2 ]

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

Application In Synthesis of [ 6422-86-2 ]

* 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 [ 6422-86-2 ]
  • Downstream synthetic route of [ 6422-86-2 ]

[ 6422-86-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 78-83-1 ]
  • [ 6422-86-2 ]
  • [ 18699-48-4 ]
Reference: [1] Patent: US2018/2268, 2018, A1, . Location in patent: Paragraph 0021
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