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[ CAS No. 3469-00-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3469-00-9
Chemical Structure| 3469-00-9
Chemical Structure| 3469-00-9
Structure of 3469-00-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3469-00-9 ]

CAS No. :3469-00-9 MDL No. :MFCD00025869
Formula : C15H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AORIUCNKPVHMTN-UHFFFAOYSA-N
M.W : 226.27 Pubchem ID :77019
Synonyms :

Calculated chemistry of [ 3469-00-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.79
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.05 mg/ml ; 0.000221 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0504 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.05
Solubility : 0.00204 mg/ml ; 0.00000899 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 3469-00-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3469-00-9 ]

* 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 [ 3469-00-9 ]
  • Downstream synthetic route of [ 3469-00-9 ]

[ 3469-00-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3469-00-9 ]
  • [ 133099-07-7 ]
Reference: [1] Patent: WO2008/126106, 2008, A2,
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