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[ CAS No. 111061-56-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 111061-56-4
Chemical Structure| 111061-56-4
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Product Details of [ 111061-56-4 ]

CAS No. :111061-56-4 MDL No. :MFCD00153364
Formula : C37H31NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :UCARTONYOJORBQ-UMSFTDKQSA-N
M.W : 569.65 Pubchem ID :11519790
Synonyms :

Calculated chemistry of [ 111061-56-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.14
Num. rotatable bonds : 12
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 164.41
TPSA : 84.86 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.75
Log Po/w (XLOGP3) : 7.21
Log Po/w (WLOGP) : 6.88
Log Po/w (MLOGP) : 4.68
Log Po/w (SILICOS-IT) : 6.58
Consensus Log Po/w : 5.82

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -7.64
Solubility : 0.0000131 mg/ml ; 0.000000023 mol/l
Class : Poorly soluble
Log S (Ali) : -8.82
Solubility : 0.000000872 mg/ml ; 0.0000000015 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.01
Solubility : 0.0000000006 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.28

Safety of [ 111061-56-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 111061-56-4 ]

* 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 [ 111061-56-4 ]

[ 111061-56-4 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 2439-37-4 ]
  • [ 103478-62-2 ]
  • [ 77128-73-5 ]
  • [ 111061-56-4 ]
  • [ 873951-96-3 ]
  • 2
  • (S)-2-[((S)-2-[(S)-3-tert-Butoxy-2-((S)-2-dimethylamino-4-methyl-pentanoylamino)-propionyl]-methyl-amino}-4-methyl-pentanoyl)-methyl-amino]-3-phenyl-propionic acid [ No CAS ]
  • [ 103478-62-2 ]
  • [ 77128-73-5 ]
  • [ 111061-56-4 ]
  • N,N-dimethylleucine [ No CAS ]
  • [ 873951-99-6 ]
  • 3
  • [ 3326-32-7 ]
  • [ 219312-90-0 ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-(4(bis(dimethylamino)phosphoryloxy)phenyl)propanoic acid [ No CAS ]
  • [ 1133164-42-7 ]
  • 4
  • (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-2-methylbut-5-enoic acid [ No CAS ]
  • fluorescein isothiocyanate [ No CAS ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 1311933-83-1 ]
  • [ 71989-14-5 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • [ 166108-71-0 ]
  • C81H115N15O25S [ No CAS ]
  • 5
  • (S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-methylhept-6-enoic acid [ No CAS ]
  • fluorescein isothiocyanate [ No CAS ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 1311933-83-1 ]
  • [ 71989-14-5 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • [ 166108-71-0 ]
  • C82H117N15O25S [ No CAS ]
  • 6
  • (S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-2-methyloct-7-enoic acid [ No CAS ]
  • fluorescein isothiocyanate [ No CAS ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 1311933-83-1 ]
  • [ 71989-14-5 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • [ 166108-71-0 ]
  • C83H119N15O25S [ No CAS ]
  • 7
  • (S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-methyldec-9-enoic acid [ No CAS ]
  • fluorescein isothiocyanate [ No CAS ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 1311933-83-1 ]
  • [ 71989-14-5 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • [ 166108-71-0 ]
  • C85H123N15O25S [ No CAS ]
  • 8
  • (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-methylhept-6-enoic acid [ No CAS ]
  • fluorescein isothiocyanate [ No CAS ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 1311933-83-1 ]
  • [ 71989-14-5 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • [ 166108-71-0 ]
  • C82H117N15O25S [ No CAS ]
  • 9
  • fluorescein isothiocyanate [ No CAS ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 1311933-83-1 ]
  • [ 71989-14-5 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • [ 166108-71-0 ]
  • FITC-Peg2-QG-6<SUB>S</SUB>-LD-6<SUB>S</SUB>-LDLAS-NH2 [ No CAS ]
  • 10
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 1311933-83-1 ]
  • [ 71989-14-5 ]
  • [ 108-24-7 ]
  • [ 132327-80-1 ]
  • [ 111061-56-4 ]
  • [ 1590381-96-6 ]
  • 11
  • 2-chlorotrityl chloride polystyrene resin [ No CAS ]
  • [ 867062-95-1 ]
  • [ 68858-20-8 ]
  • [ 35661-39-3 ]
  • [ 2799-07-7 ]
  • C24H29NO4 [ No CAS ]
  • [ 71989-14-5 ]
  • [ 103213-32-7 ]
  • [ 111061-56-4 ]
  • Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
  • C145H173ClN13O22PolS3 [ No CAS ]
  • 12
  • [ 29022-11-5 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 35661-40-6 ]
  • [ 71989-28-1 ]
  • [ 132388-59-1 ]
  • [ 71989-20-3 ]
  • [ 55260-24-7 ]
  • [ 111061-56-4 ]
  • [ 143824-78-6 ]
  • C56H76N16O16S [ No CAS ]
  • 13
  • [ 29022-11-5 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 35661-40-6 ]
  • [ 71989-23-6 ]
  • [ 71989-28-1 ]
  • [ 132388-59-1 ]
  • [ 71989-20-3 ]
  • [ 55260-24-7 ]
  • [ 111061-56-4 ]
  • [ 143824-78-6 ]
  • C58H81N15O15S [ No CAS ]
  • 14
  • [ 29022-11-5 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 35661-40-6 ]
  • [ 71989-23-6 ]
  • [ 71989-28-1 ]
  • [ 132388-59-1 ]
  • [ 71989-20-3 ]
  • [ 55260-24-7 ]
  • [ 111061-56-4 ]
  • [ 143824-78-6 ]
  • C58H81N15O15S [ No CAS ]
  • 15
  • [ 29022-11-5 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 71989-23-6 ]
  • [ 71989-28-1 ]
  • [ 132388-59-1 ]
  • [ 71989-20-3 ]
  • [ 55260-24-7 ]
  • [ 111061-56-4 ]
  • [ 143824-78-6 ]
  • C53H78N16O16S [ No CAS ]
  • 16
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 35661-40-6 ]
  • [ 71989-23-6 ]
  • [ 71989-28-1 ]
  • [ 132388-59-1 ]
  • [ 71989-20-3 ]
  • [ 55260-24-7 ]
  • [ 111061-56-4 ]
  • [ 143824-78-6 ]
  • C60H84N16O16S [ No CAS ]
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