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[ CAS No. 859154-32-8 ] {[proInfo.proName]}

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Chemical Structure| 859154-32-8
Chemical Structure| 859154-32-8
Structure of 859154-32-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 859154-32-8 ]

CAS No. :859154-32-8 MDL No. :MFCD06795929
Formula : C11H21N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DABYYYLRDBQJTK-UHFFFAOYSA-N
M.W : 243.30 Pubchem ID :45158811
Synonyms :

Calculated chemistry of [ 859154-32-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.11
TPSA : 84.66 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) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : -0.49
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 19.0 mg/ml ; 0.0782 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 8.16 mg/ml ; 0.0335 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.92
Solubility : 29.1 mg/ml ; 0.12 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 859154-32-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 859154-32-8 ]

* 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 [ 859154-32-8 ]
  • Downstream synthetic route of [ 859154-32-8 ]

[ 859154-32-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 148672-74-6 ]
  • [ 859154-32-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 15, p. 4430 - 4448
[2] Patent: US2005/154024, 2005, A1, . Location in patent: Page/Page column 28-29
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