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[ CAS No. 116-31-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 116-31-4
Chemical Structure| 116-31-4
Structure of 116-31-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 116-31-4 ]

CAS No. :116-31-4 MDL No. :MFCD00001550
Formula : C20H28O Boiling Point : -
Linear Structure Formula :C6H6CH3(CH3)2CHCHCCH3CHCHCHCCH3CHCHO InChI Key :NCYCYZXNIZJOKI-OVSJKPMPSA-N
M.W : 284.44 Pubchem ID :638015
Synonyms :
trans-Retinal;Retinaldehyde;NSC 626581;NSC 122757;Retinal;Retinene;Vitamin A aldehyde
Chemical Name :(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

Calculated chemistry of [ 116-31-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.71
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.96
Log Po/w (XLOGP3) : 6.24
Log Po/w (WLOGP) : 5.72
Log Po/w (MLOGP) : 4.39
Log Po/w (SILICOS-IT) : 5.95
Consensus Log Po/w : 5.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.2
Solubility : 0.00178 mg/ml ; 0.00000624 mol/l
Class : Moderately soluble
Log S (Ali) : -6.38
Solubility : 0.000117 mg/ml ; 0.000000412 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.051 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.16

Safety of [ 116-31-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116-31-4 ]

* 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 [ 116-31-4 ]

[ 116-31-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 59378-87-9 ]
  • [ 116-31-4 ]
  • C25H35NO2 [ No CAS ]
  • 2
  • [ 514-85-2 ]
  • [ 472-86-6 ]
  • [ 116-31-4 ]
  • 3
  • [ 564-87-4 ]
  • [ 514-85-2 ]
  • [ 472-86-6 ]
  • [ 116-31-4 ]
  • 4
  • [ 564-87-4 ]
  • [ 514-85-2 ]
  • [ 472-86-6 ]
  • [ 116-31-4 ]
  • [ 23790-80-9 ]
  • 5
  • [ 472-86-6 ]
  • [ 514-85-2 ]
  • [ 116-31-4 ]
  • 9
  • [ 116-31-4 ]
  • [ 514-85-2 ]
  • [ 564-87-4 ]
  • [ 472-86-6 ]
  • [ 24315-14-8 ]
  • [ 67711-05-1 ]
  • [ 23790-80-9 ]
  • 10
  • [ 116-31-4 ]
  • [ 514-85-2 ]
  • [ 564-87-4 ]
  • [ 472-86-6 ]
  • [ 24315-14-8 ]
  • [ 23790-80-9 ]
  • 11
  • [ 116-31-4 ]
  • [ 514-85-2 ]
  • [ 564-87-4 ]
  • [ 472-86-6 ]
  • [ 23790-80-9 ]
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