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[ CAS No. 77128-73-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 77128-73-5
Chemical Structure| 77128-73-5
Structure of 77128-73-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 77128-73-5 ]

CAS No. :77128-73-5 MDL No. :MFCD00151938
Formula : C25H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GBROUWPNYVBLFO-QHCPKHFHSA-N
M.W : 401.45 Pubchem ID :978356
Synonyms :
Chemical Name :(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-phenylpropanoic acid

Calculated chemistry of [ 77128-73-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.2
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 114.56
TPSA : 66.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 4.56
Log Po/w (MLOGP) : 3.63
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.29
Solubility : 0.00207 mg/ml ; 0.00000515 mol/l
Class : Moderately soluble
Log S (Ali) : -5.97
Solubility : 0.000433 mg/ml ; 0.00000108 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.04
Solubility : 0.0000368 mg/ml ; 0.0000000916 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.06

Safety of [ 77128-73-5 ]

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 [ 77128-73-5 ]

* 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.

  • Downstream synthetic route of [ 77128-73-5 ]

[ 77128-73-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 129460-09-9 ]
  • [ 35661-38-2 ]
  • [ 119831-72-0 ]
  • [ 77128-73-5 ]
  • [ 868840-74-8 ]
  • 2
  • [ 2439-37-4 ]
  • [ 103478-62-2 ]
  • [ 71989-33-8 ]
  • [ 77128-73-5 ]
  • (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 ]
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[ 77128-73-5 ]

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