Home Cart 0 Sign in  

[ CAS No. 121058-85-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 121058-85-3
Chemical Structure| 121058-85-3
Structure of 121058-85-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 121058-85-3 ]

Related Doc. of [ 121058-85-3 ]

Alternatived Products of [ 121058-85-3 ]

Product Details of [ 121058-85-3 ]

CAS No. :121058-85-3 MDL No. :MFCD18643160
Formula : C38H47N3O8Si Boiling Point : -
Linear Structure Formula :- InChI Key :ZFRWPAYPCFTQHK-HYGOWAQNSA-N
M.W : 701.88 Pubchem ID :11136250
Synonyms :
5-O-DMT-2-O-TBDMS-N-Ac-cytidine

Calculated chemistry of [ 121058-85-3 ]

Physicochemical Properties

Num. heavy atoms : 50
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.39
Num. rotatable bonds : 14
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 193.45
TPSA : 130.37 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.94
Log Po/w (XLOGP3) : 5.47
Log Po/w (WLOGP) : 5.25
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 4.24

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -7.07
Solubility : 0.0000599 mg/ml ; 0.0000000853 mol/l
Class : Poorly soluble
Log S (Ali) : -7.97
Solubility : 0.0000076 mg/ml ; 0.0000000108 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.86
Solubility : 0.0000000976 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.76

Safety of [ 121058-85-3 ]

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 [ 121058-85-3 ]

* 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 [ 121058-85-3 ]
  • Downstream synthetic route of [ 121058-85-3 ]

[ 121058-85-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 124482-92-4 ]
  • [ 121058-85-3 ]
  • [ 121058-88-6 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 49, p. 8929 - 8932
[2] Tetrahedron Letters, 1989, vol. 30, # 1, p. 71 - 74
  • 2
  • [ 102691-36-1 ]
  • [ 121058-85-3 ]
  • [ 121058-88-6 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 56, p. 7463 - 7465
Same Skeleton Products
Historical Records