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[ CAS No. 718615-92-0 ] {[proInfo.proName]}

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Chemical Structure| 718615-92-0
Chemical Structure| 718615-92-0
Structure of 718615-92-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 718615-92-0 ]

CAS No. :718615-92-0 MDL No. :MFCD28040989
Formula : C12H7IN2S Boiling Point : -
Linear Structure Formula :- InChI Key :KFSCOHGEHTZQLL-UHFFFAOYSA-N
M.W : 338.17 Pubchem ID :11739231
Synonyms :

Calculated chemistry of [ 718615-92-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.57
TPSA : 54.02 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 5.09
Consensus Log Po/w : 3.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00322 mg/ml ; 0.00000952 mol/l
Class : Moderately soluble
Log S (Ali) : -4.73
Solubility : 0.00626 mg/ml ; 0.0000185 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.03
Solubility : 0.000314 mg/ml ; 0.000000929 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 718615-92-0 ]

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 [ 718615-92-0 ]

* 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 [ 718615-92-0 ]
  • Downstream synthetic route of [ 718615-92-0 ]

[ 718615-92-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 35970-79-7 ]
  • [ 718615-92-0 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 12, p. 1991 - 1994
  • 2
  • [ 4815-34-3 ]
  • [ 718615-92-0 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 12, p. 1991 - 1994
  • 3
  • [ 35970-78-6 ]
  • [ 718615-92-0 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 12, p. 1991 - 1994
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