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[ CAS No. 36381-62-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36381-62-1
Chemical Structure| 36381-62-1
Chemical Structure| 36381-62-1
Structure of 36381-62-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 36381-62-1 ]

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Product Details of [ 36381-62-1 ]

CAS No. :36381-62-1 MDL No. :
Formula : C20H40O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RGODSEMCBFJLCL-UHFFFAOYSA-N
M.W : 344.53 Pubchem ID :101323
Synonyms :

Calculated chemistry of [ 36381-62-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.95
Num. rotatable bonds : 20
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.79
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.25
Log Po/w (XLOGP3) : 6.68
Log Po/w (WLOGP) : 5.02
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 6.18
Consensus Log Po/w : 5.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.86
Solubility : 0.00471 mg/ml ; 0.0000137 mol/l
Class : Moderately soluble
Log S (Ali) : -7.65
Solubility : 0.00000764 mg/ml ; 0.0000000222 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.37
Solubility : 0.000146 mg/ml ; 0.000000425 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.55

Safety of [ 36381-62-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36381-62-1 ]

* 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 [ 36381-62-1 ]

[ 36381-62-1 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 36381-62-1 ]
  • [ 1113048-13-7 ]
YieldReaction ConditionsOperation in experiment
With Jones reagent In acetone at 0 - 20℃;
  • 3
  • [ 111-46-6 ]
  • [ 112-67-4 ]
  • [ 36381-62-1 ]
YieldReaction ConditionsOperation in experiment
96% With triethylamine In dichloromethane at 0℃; for 6h;
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