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[ CAS No. 165112-03-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 165112-03-8
Chemical Structure| 165112-03-8
Chemical Structure| 165112-03-8
Structure of 165112-03-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 165112-03-8 ]

CAS No. :165112-03-8 MDL No. :MFCD18253749
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :MUDWVGFCPWBBEP-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :135451969
Synonyms :

Calculated chemistry of [ 165112-03-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.73
TPSA : 33.12 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.226 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.438 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0503 mg/ml ; 0.000316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 165112-03-8 ]

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

Application In Synthesis of [ 165112-03-8 ]

* 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 [ 165112-03-8 ]
  • Downstream synthetic route of [ 165112-03-8 ]

[ 165112-03-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 165112-03-8 ]
  • [ 74-88-4 ]
  • [ 19490-87-0 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 19, p. 4426 - 4429
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