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[ CAS No. 1477-57-2 ] {[proInfo.proName]}

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Chemical Structure| 1477-57-2
Chemical Structure| 1477-57-2
Structure of 1477-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1477-57-2 ]

CAS No. :1477-57-2 MDL No. :
Formula : C12H20Cl4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FAOMZVDZARKPFJ-UHFFFAOYSA-N
M.W : 366.11 Pubchem ID :15134
Synonyms :

Calculated chemistry of [ 1477-57-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 13
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.99
TPSA : 58.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 4.06
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0567 mg/ml ; 0.000155 mol/l
Class : Soluble
Log S (Ali) : -4.99
Solubility : 0.00378 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.63
Solubility : 0.000858 mg/ml ; 0.00000234 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.12

Safety of [ 1477-57-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1477-57-2 ]

* 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 [ 1477-57-2 ]

[ 1477-57-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79-36-7 ]
  • [ 373-44-4 ]
  • [ 1477-57-2 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1961, vol. 3, p. 419 - 425
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