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[ CAS No. 1454-85-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1454-85-9
Chemical Structure| 1454-85-9
Structure of 1454-85-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1454-85-9 ]

CAS No. :1454-85-9 MDL No. :MFCD00002822
Formula : C17H36O Boiling Point : No data available
Linear Structure Formula :- InChI Key :GOQYKNQRPGWPLP-UHFFFAOYSA-N
M.W : 256.47 Pubchem ID :15076
Synonyms :
1-Heptadecanol
Chemical Name :Heptadecan-1-ol

Calculated chemistry of [ 1454-85-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 15
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.99
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
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) : -2.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.7
Log Po/w (XLOGP3) : 7.65
Log Po/w (WLOGP) : 5.85
Log Po/w (MLOGP) : 4.7
Log Po/w (SILICOS-IT) : 6.09
Consensus Log Po/w : 5.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.26
Solubility : 0.00141 mg/ml ; 0.0000055 mol/l
Class : Moderately soluble
Log S (Ali) : -7.91
Solubility : 0.00000312 mg/ml ; 0.0000000122 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.17
Solubility : 0.000172 mg/ml ; 0.000000671 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.4

Safety of [ 1454-85-9 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1454-85-9 ]

* 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 [ 1454-85-9 ]

[ 1454-85-9 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 4117-04-8 ]
  • [ 1454-85-9 ]
  • 3
  • [ 629-04-9 ]
  • [ 53463-68-6 ]
  • [ 1454-85-9 ]
  • 4
  • [ 1454-85-9 ]
  • [ 2351-37-3 ]
  • biphenyl-4,4'-dicarboxylic acid diheptadecyl ester [ No CAS ]
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