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[ CAS No. 85-61-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 85-61-0
Chemical Structure| 85-61-0
Structure of 85-61-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85-61-0 ]

CAS No. :85-61-0 MDL No. :MFCD24368566
Formula : C21H36N7O16P3S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :767.53 Pubchem ID :-
Synonyms :
Coenzyme A

Calculated chemistry of [ 85-61-0 ]

Physicochemical Properties

Num. heavy atoms : 48
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.67
Num. rotatable bonds : 18
Num. H-bond acceptors : 21.0
Num. H-bond donors : 9.0
Molar Refractivity : 167.55
TPSA : 421.77 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -14.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.06
Log Po/w (XLOGP3) : -5.03
Log Po/w (WLOGP) : -0.3
Log Po/w (MLOGP) : -4.1
Log Po/w (SILICOS-IT) : -3.73
Consensus Log Po/w : -2.62

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 6.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -0.38
Solubility : 320.0 mg/ml ; 0.416 mol/l
Class : Very soluble
Log S (Ali) : -3.19
Solubility : 0.497 mg/ml ; 0.000648 mol/l
Class : Soluble
Log S (SILICOS-IT) : 1.62
Solubility : 32300.0 mg/ml ; 42.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.62

Safety of [ 85-61-0 ]

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:

Application In Synthesis of [ 85-61-0 ]

* 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 [ 85-61-0 ]
  • Downstream synthetic route of [ 85-61-0 ]

[ 85-61-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 106-60-5 ]
  • [ 85-61-0 ]
  • [ 52065-78-8 ]
  • [ 1226998-97-5 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 18, p. 6402 - 6411
  • 2
  • [ 56-40-6 ]
  • [ 6244-91-3 ]
  • [ 16284-60-9 ]
  • [ 85-61-0 ]
Reference: [1] Drug Metabolism and Disposition, 2012, vol. 40, # 2, p. 346 - 352
  • 3
  • [ 56-40-6 ]
  • [ 6712-03-4 ]
  • [ 33008-07-0 ]
  • [ 85-61-0 ]
Reference: [1] Drug Metabolism and Disposition, 2012, vol. 40, # 2, p. 346 - 352
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