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[ CAS No. 1188227-29-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1188227-29-3
Chemical Structure| 1188227-29-3
Chemical Structure| 1188227-29-3
Structure of 1188227-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1188227-29-3 ]

CAS No. :1188227-29-3 MDL No. :MFCD09749230
Formula : C7H3BrClNS Boiling Point : -
Linear Structure Formula :- InChI Key :AHKIFAZHPYSUNV-UHFFFAOYSA-N
M.W : 248.53 Pubchem ID :66760575
Synonyms :

Calculated chemistry of [ 1188227-29-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.33
TPSA : 41.13 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) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 4.03
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 4.46
Consensus Log Po/w : 3.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.53
Solubility : 0.00742 mg/ml ; 0.0000298 mol/l
Class : Moderately soluble
Log S (Ali) : -4.6
Solubility : 0.00629 mg/ml ; 0.0000253 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00896 mg/ml ; 0.0000361 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.42

Safety of [ 1188227-29-3 ]

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 [ 1188227-29-3 ]

* 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 [ 1188227-29-3 ]
  • Downstream synthetic route of [ 1188227-29-3 ]

[ 1188227-29-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 161957-56-8 ]
  • [ 1188227-29-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 24, p. 7661 - 7670
  • 2
  • [ 58534-95-5 ]
  • [ 1188227-29-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 24, p. 7661 - 7670
  • 3
  • [ 848440-23-3 ]
  • [ 1188227-29-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 24, p. 7661 - 7670
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