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[ CAS No. 870487-09-5 ] {[proInfo.proName]}

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Chemical Structure| 870487-09-5
Chemical Structure| 870487-09-5
Structure of 870487-09-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 870487-09-5 ]

CAS No. :870487-09-5 MDL No. :MFCD22200277
Formula : C23H37N5O6 Boiling Point : -
Linear Structure Formula :- InChI Key :VYCVAPFXSOAOCL-ROUUACIJSA-N
M.W : 479.57 Pubchem ID :59841854
Synonyms :
Boc-Val-Cit-PABA

Calculated chemistry of [ 870487-09-5 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 17
Num. H-bond acceptors : 6.0
Num. H-bond donors : 6.0
Molar Refractivity : 127.79
TPSA : 171.88 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) : -8.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 1.29

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.55
Solubility : 1.36 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (Ali) : -4.35
Solubility : 0.0212 mg/ml ; 0.0000443 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.0076 mg/ml ; 0.0000158 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.22

Safety of [ 870487-09-5 ]

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 [ 870487-09-5 ]

* 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 [ 870487-09-5 ]
  • Downstream synthetic route of [ 870487-09-5 ]

[ 870487-09-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 870487-09-5 ]
  • [ 159857-79-1 ]
Reference: [1] Patent: WO2016/94505, 2016, A1,
[2] Patent: WO2016/94509, 2016, A1, . Location in patent: Paragraph 0001029
[3] Patent: WO2017/214462, 2017, A2, . Location in patent: Page/Page column 596
[4] Patent: US2017/355769, 2017, A1, . Location in patent: Paragraph 2008
[5] Patent: WO2017/214456, 2017, A1, . Location in patent: Page/Page column 294
[6] Patent: US2018/133340, 2018, A1, . Location in patent: Paragraph 0137; 0138
  • 2
  • [ 870487-09-5 ]
  • [ 76-05-1 ]
  • [ 159857-79-1 ]
Reference: [1] Patent: WO2016/94509, 2016, A1, . Location in patent: Paragraph 0001029
[2] Patent: US2017/355769, 2017, A1, . Location in patent: Paragraph 2008
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