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[ CAS No. 101803-06-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 101803-06-9
Chemical Structure| 101803-06-9
Chemical Structure| 101803-06-9
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Product Details of [ 101803-06-9 ]

CAS No. :101803-06-9 MDL No. :MFCD18412677
Formula : C5H5IN2O Boiling Point : -
Linear Structure Formula :- InChI Key :HWROBHLYCJFWCE-UHFFFAOYSA-N
M.W : 236.01 Pubchem ID :10513944
Synonyms :

Calculated chemistry of [ 101803-06-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.24
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.816 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (Ali) : -1.49
Solubility : 7.63 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.432 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 101803-06-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 101803-06-9 ]

* 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 [ 101803-06-9 ]
  • Downstream synthetic route of [ 101803-06-9 ]

[ 101803-06-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 124-41-4 ]
  • [ 32779-38-7 ]
  • [ 101803-06-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 4, p. 1062 - 1074
  • 2
  • [ 931-63-5 ]
  • [ 101803-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 4, p. 669 - 676
  • 3
  • [ 14001-66-2 ]
  • [ 101803-06-9 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10480 - 10483
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