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[ CAS No. 108321-18-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 108321-18-2
Chemical Structure| 108321-18-2
Structure of 108321-18-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108321-18-2 ]

CAS No. :108321-18-2 MDL No. :MFCD00153888
Formula : C39H76NaO8P Boiling Point : -
Linear Structure Formula :- InChI Key :ALPWRKFXEOAUDR-GKEJWYBXSA-M
M.W : 726.98 Pubchem ID :45051559
Synonyms :
1,2-Distearoyl-sn-glycero-3-phosphatidic acid (Na+ salt);DSPA;1,2-Distearoyl-sn-glycero-3-phosphate;PA(18:0/18:0);18:0/18:0-PA;1,2-DSPA

Calculated chemistry of [ 108321-18-2 ]

Physicochemical Properties

Num. heavy atoms : 49
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.95
Num. rotatable bonds : 40
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 202.7
TPSA : 132.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -0.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.92
Log Po/w (XLOGP3) : 15.11
Log Po/w (WLOGP) : 12.51
Log Po/w (MLOGP) : 6.1
Log Po/w (SILICOS-IT) : 12.85
Consensus Log Po/w : 8.13

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -11.23
Solubility : 0.0000000043 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -18.0
Solubility : 7.22e-16 mg/ml ; 9.93e-19 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -12.0
Solubility : 0.0000000007 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 7.71

Safety of [ 108321-18-2 ]

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:
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