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[ CAS No. 506-12-7 ] {[proInfo.proName]}

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Chemical Structure| 506-12-7
Chemical Structure| 506-12-7
Structure of 506-12-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 506-12-7 ]

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Product Details of [ 506-12-7 ]

CAS No. :506-12-7 MDL No. :MFCD00002751
Formula : C17H34O2 Boiling Point : -
Linear Structure Formula :CH3(CH2)15COOH InChI Key :KEMQGTRYUADPNZ-UHFFFAOYSA-N
M.W : 270.45 Pubchem ID :10465
Synonyms :
C17:0 Fatty acid;C17:0;Margarinic acid;n-Heptadecanoic acid;506-12-7;Margaric acid
Chemical Name :Heptadecanoic acid

Calculated chemistry of [ 506-12-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 15
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 85.6
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.11
Log Po/w (XLOGP3) : 7.69
Log Po/w (WLOGP) : 5.94
Log Po/w (MLOGP) : 4.44
Log Po/w (SILICOS-IT) : 5.69
Consensus Log Po/w : 5.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.37
Solubility : 0.00115 mg/ml ; 0.00000425 mol/l
Class : Moderately soluble
Log S (Ali) : -8.31
Solubility : 0.00000131 mg/ml ; 0.0000000048 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000524 mg/ml ; 0.00000194 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.42

Safety of [ 506-12-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 506-12-7 ]

* 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 [ 506-12-7 ]
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