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[ CAS No. 482-44-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 482-44-0
Chemical Structure| 482-44-0
Structure of 482-44-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 482-44-0 ]

CAS No. :482-44-0 MDL No. :MFCD00016881
Formula : C16H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OLOOJGVNMBJLLR-UHFFFAOYSA-N
M.W : 270.28 Pubchem ID :10212
Synonyms :
Ammidin;Marmelosin;NSC 402949;8-Isopentenyloxypsoralene;8-Isoamylenoxypsoralen;Pentosalen

Calculated chemistry of [ 482-44-0 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.19
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.5
TPSA : 52.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0268 mg/ml ; 0.0000991 mol/l
Class : Moderately soluble
Log S (Ali) : -4.29
Solubility : 0.0139 mg/ml ; 0.0000516 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.51
Solubility : 0.000833 mg/ml ; 0.00000308 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.22

Safety of [ 482-44-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 482-44-0 ]

* 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 [ 482-44-0 ]
  • Downstream synthetic route of [ 482-44-0 ]

[ 482-44-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 482-44-0 ]
  • [ 31575-93-6 ]
  • [ 484-20-8 ]
  • [ 1428263-43-7 ]
  • [ 1428263-44-8 ]
  • [ 1428263-45-9 ]
  • [ 1428263-47-1 ]
  • [ 1428417-34-8 ]
  • [ 1428263-46-0 ]
  • [ 1428417-33-7 ]
YieldReaction ConditionsOperation in experiment
1% With Penicillium janthinellum AS; liquid potato medium In acetone at 27℃; for 120 h; Microbiological reaction Screening scale biotransformation of IMP was carried out in 250-mL Erlenmeyer flasks containing 100 mL of liquid medium. The flasks were placed on a rotary shaker operating at 180 rpm and 27 °C. The substrates were dissolved in acetone to reach a final concentration of 10 mg/mL. After 36 h of pre-culture, 2 mg of IMP were added into each flask. The incubation was allowed to continue for 5 days. Culture controls consisted of fermentation blanks with microorganisms grown under identical non-substrate conditions. Substrate controls were composed of sterile medium with substrate, and they were incubated without microorganisms. (0009) Preparative scale biotransformation of IMP by P. janthinellum AS 3.510 was carried out in a 1-L Erlenmeyer flask. The substrate (10 mg) dissolved in acetone (0.5 mL) was added to pre-cultured medium (400 mL) and was incubated for an additional 5 days. In total, 800 mg of substrate were used for the preparative scale biotransformation. Other procedures were similar to the screening scale biotransformation.
Reference: [1] Food Chemistry, 2013, vol. 138, # 4, p. 2260 - 2266
  • 2
  • [ 10386-19-3 ]
  • [ 503-60-6 ]
  • [ 482-44-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 14, p. 815 - 816
  • 3
  • [ 2009-24-7 ]
  • [ 870-63-3 ]
  • [ 482-44-0 ]
Reference: [1] Chemische Berichte, 1935, vol. 68, p. 1123,1125
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