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[ CAS No. 1061604-41-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1061604-41-8
Chemical Structure| 1061604-41-8
Chemical Structure| 1061604-41-8
Structure of 1061604-41-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1061604-41-8 ]

CAS No. :1061604-41-8 MDL No. :MFCD29054753
Formula : C13H12N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HGPRKOYQOBYISD-UHFFFAOYSA-N
M.W : 260.25 Pubchem ID :25015582
Synonyms :
Chemical Name :3-(4-Hydroxy-1-oxoisoindolin-2-yl)piperidine-2,6-dione

Calculated chemistry of [ 1061604-41-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.55
TPSA : 86.71 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -0.18
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 8.08 mg/ml ; 0.0311 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 17.0 mg/ml ; 0.0653 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.67 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.32

Safety of [ 1061604-41-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1061604-41-8 ]

* 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 [ 1061604-41-8 ]
  • Downstream synthetic route of [ 1061604-41-8 ]

[ 1061604-41-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1061604-41-8 ]
  • [ 1323403-33-3 ]
  • [ 1323403-22-0 ]
Reference: [1] Patent: US2014/45843, 2014, A1,
[2] Patent: US2014/45844, 2014, A1,
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