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[ CAS No. 998-07-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 998-07-2
Chemical Structure| 998-07-2
Structure of 998-07-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 998-07-2 ]

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Product Details of [ 998-07-2 ]

CAS No. :998-07-2 MDL No. :MFCD00036775
Formula : C33H66NO8P Boiling Point : -
Linear Structure Formula :- InChI Key :NEZDNQCXEZDCBI-WJOKGBTCSA-N
M.W : 635.85 Pubchem ID :9852308
Synonyms :
(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl ditetradecanoate;DMPE;1,2-DMPE;1,2-Dimyristoyl-sn-glycero-3-phosphorylethanolamine

Calculated chemistry of [ 998-07-2 ]

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 35
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 178.02
TPSA : 144.19 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 7.38
Log Po/w (XLOGP3) : 8.1
Log Po/w (WLOGP) : 8.94
Log Po/w (MLOGP) : 4.26
Log Po/w (SILICOS-IT) : 9.55
Consensus Log Po/w : 7.65

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 2.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.58
Solubility : 0.000169 mg/ml ; 0.000000266 mol/l
Class : Poorly soluble
Log S (Ali) : -10.98
Solubility : 0.0000000066 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -9.63
Solubility : 0.000000149 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 7.01

Safety of [ 998-07-2 ]

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 [ 998-07-2 ]

* 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 [ 998-07-2 ]
  • Downstream synthetic route of [ 998-07-2 ]

[ 998-07-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 149183-57-3 ]
  • [ 998-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1993, vol. 130, p. 575 - 583
  • 2
  • [ 28874-52-4 ]
  • [ 998-07-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1993, vol. 130, p. 575 - 583
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