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[ CAS No. 855953-37-6 ]

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3d Animation Molecule Structure of 855953-37-6
Chemical Structure| 855953-37-6
Chemical Structure| 855953-37-6
Structure of 855953-37-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 855953-37-6 ]

CAS No. :855953-37-6 MDL No. :MFCD00082607
Formula : C21H41BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CORVQSQOTLKNEI-UHFFFAOYSA-N
M.W :405.45 Pubchem ID :2735569
Synonyms :

Calculated chemistry of [ 855953-37-6 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.95
Num. rotatable bonds : 20
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 112.7
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.19
Log Po/w (XLOGP3) : 9.69
Log Po/w (WLOGP) : 7.88
Log Po/w (MLOGP) : 5.68
Log Po/w (SILICOS-IT) : 8.04
Consensus Log Po/w : 7.3

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -7.14
Solubility : 0.0000295 mg/ml ; 0.0000000727 mol/l
Class : Poorly soluble
Log S (Ali) : -10.39
Solubility : 0.0000000165 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -8.12
Solubility : 0.00000309 mg/ml ; 0.0000000076 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.84

Safety of [ 855953-37-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 855953-37-6 ]

* 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.

  • Downstream synthetic route of [ 855953-37-6 ]

[ 855953-37-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 855953-37-6 ]
  • [ 89160-04-3 ]
  • 2
  • [ 855892-41-0 ]
  • [ 855953-37-6 ]
  • 3
  • ω-oxy-heneicosanoic acid [ No CAS ]
  • [ 855953-37-6 ]
  • 4
  • [ 855922-61-1 ]
  • [ 855953-37-6 ]
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