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[ CAS No. 200132-54-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 200132-54-3
Chemical Structure| 200132-54-3
Structure of 200132-54-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 200132-54-3 ]

CAS No. :200132-54-3 MDL No. :MFCD01632446
Formula : C37H37BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 605.61 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 200132-54-3 ]

Physicochemical Properties

Num. heavy atoms : 41
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.27
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 181.24
TPSA : 26.61 Ų

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 : No
Log Kp (skin permeation) : -3.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 9.32
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 5.78
Log Po/w (SILICOS-IT) : 8.12
Consensus Log Po/w : 5.45

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -9.37
Solubility : 0.000000257 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble
Log S (Ali) : -9.78
Solubility : 0.0000001 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.08
Solubility : 0.000000005 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.03

Safety of [ 200132-54-3 ]

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 [ 200132-54-3 ]

* 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 [ 200132-54-3 ]
  • Downstream synthetic route of [ 200132-54-3 ]

[ 200132-54-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2417-77-8 ]
  • [ 200132-54-3 ]
Reference: [1] Molecules, 2018, vol. 23, # 7,
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