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[ CAS No. 1310575-53-1 ] {[proInfo.proName]}

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Chemical Structure| 1310575-53-1
Chemical Structure| 1310575-53-1
Structure of 1310575-53-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1310575-53-1 ]

CAS No. :1310575-53-1 MDL No. :MFCD22380681
Formula : C20H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WBNLTUKBCCEZSD-SFHVURJKSA-N
M.W : 339.39 Pubchem ID :71307022
Synonyms :

Calculated chemistry of [ 1310575-53-1 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 94.88
TPSA : 66.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 3.76
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 3.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -4.21
Solubility : 0.0211 mg/ml ; 0.0000622 mol/l
Class : Moderately soluble
Log S (Ali) : -4.86
Solubility : 0.00472 mg/ml ; 0.0000139 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00376 mg/ml ; 0.0000111 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.52

Safety of [ 1310575-53-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1310575-53-1 ]

* 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 [ 1310575-53-1 ]

[ 1310575-53-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 29022-11-5 ]
  • [ 68858-20-8 ]
  • C7H16N3OPol [ No CAS ]
  • L-NMeabuFmoc [ No CAS ]
  • [ 103478-58-6 ]
  • [ 71989-31-6 ]
  • C40H73N10O8Pol [ No CAS ]
  • 2
  • [ 29022-11-5 ]
  • C7H16N3OPol [ No CAS ]
  • L-NMeabuFmoc [ No CAS ]
  • [ 71989-35-0 ]
  • [ 103478-58-6 ]
  • [ 71989-31-6 ]
  • C40H73N10O8Pol [ No CAS ]
  • 3
  • [ 29022-11-5 ]
  • C7H16N3OPol [ No CAS ]
  • L-NMeabuFmoc [ No CAS ]
  • [ 71989-23-6 ]
  • [ 103478-58-6 ]
  • [ 71989-31-6 ]
  • C42H77N10O8Pol [ No CAS ]
  • 4
  • H-Ala-2-chlorotrityl resin [ No CAS ]
  • [ 68858-20-8 ]
  • [ 35661-39-3 ]
  • L-NMeabuFmoc [ No CAS ]
  • [ 103478-62-2 ]
  • [ 35661-38-2 ]
  • [ 77128-70-2 ]
  • [ 135112-27-5 ]
  • CSA-1Leu11Abu [ No CAS ]
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