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[ CAS No. 1134156-31-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1134156-31-2
Chemical Structure| 1134156-31-2
Structure of 1134156-31-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1134156-31-2 ]

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Product Details of [ 1134156-31-2 ]

CAS No. :1134156-31-2 MDL No. :MFCD18086892
Formula : C25H23Cl2N7O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXGGCBQORXDVTE-UMCMBGNQSA-N
M.W : 556.40 Pubchem ID :25195348
Synonyms :

Calculated chemistry of [ 1134156-31-2 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.28
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 140.42
TPSA : 164.36 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.08

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.0122 mg/ml ; 0.000022 mol/l
Class : Moderately soluble
Log S (Ali) : -5.45
Solubility : 0.00197 mg/ml ; 0.00000353 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.87
Solubility : 0.0000745 mg/ml ; 0.000000134 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.03

Safety of [ 1134156-31-2 ]

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

Application In Synthesis of [ 1134156-31-2 ]

* 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 [ 1134156-31-2 ]
  • Downstream synthetic route of [ 1134156-31-2 ]

[ 1134156-31-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1134156-55-0 ]
  • [ 1134156-31-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 6, p. 1510 - 1513
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