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[ CAS No. 58997-10-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58997-10-7
Chemical Structure| 58997-10-7
Chemical Structure| 58997-10-7
Structure of 58997-10-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58997-10-7 ]

CAS No. :58997-10-7 MDL No. :MFCD11616893
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKKVFRWNHZHHQU-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :12243768
Synonyms :

Calculated chemistry of [ 58997-10-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.29
TPSA : 39.19 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.17 mg/ml ; 0.00706 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.02 mg/ml ; 0.00615 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.215 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 58997-10-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58997-10-7 ]

* 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 [ 58997-10-7 ]
  • Downstream synthetic route of [ 58997-10-7 ]

[ 58997-10-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 58997-10-7 ]
  • [ 1201924-32-4 ]
Reference: [1] Patent: WO2018/17435, 2018, A1,
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