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[ CAS No. 20651-67-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20651-67-6
Chemical Structure| 20651-67-6
Chemical Structure| 20651-67-6
Structure of 20651-67-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20651-67-6 ]

CAS No. :20651-67-6 MDL No. :MFCD00051927
Formula : C10H13I Boiling Point : -
Linear Structure Formula :- InChI Key :XILRUONFYBUYIE-UHFFFAOYSA-N
M.W : 260.11 Pubchem ID :2724607
Synonyms :

Calculated chemistry of [ 20651-67-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.55
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 4.54
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 4.4
Log Po/w (SILICOS-IT) : 4.27
Consensus Log Po/w : 3.95

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.52
Solubility : 0.00788 mg/ml ; 0.0000303 mol/l
Class : Moderately soluble
Log S (Ali) : -4.26
Solubility : 0.0142 mg/ml ; 0.0000547 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00291 mg/ml ; 0.0000112 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 20651-67-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20651-67-6 ]

* 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 [ 20651-67-6 ]
  • Downstream synthetic route of [ 20651-67-6 ]

[ 20651-67-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 20651-67-6 ]
  • [ 79887-09-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 4, p. 1440 - 1446
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