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[ CAS No. 938-33-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 938-33-0
Chemical Structure| 938-33-0
Chemical Structure| 938-33-0
Structure of 938-33-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 938-33-0 ]

CAS No. :938-33-0 MDL No. :MFCD00957068
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :(C9H6N)(OCH3) InChI Key :ZLKGGEBOALGXJZ-UHFFFAOYSA-N
M.W : 159.18 Pubchem ID :70310
Synonyms :

Calculated chemistry of [ 938-33-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.24
TPSA : 22.12 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.462 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.89 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0243 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 938-33-0 ]

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

Application In Synthesis of [ 938-33-0 ]

* 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 [ 938-33-0 ]
  • Downstream synthetic route of [ 938-33-0 ]

[ 938-33-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 938-33-0 ]
  • [ 6640-50-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 13, p. 3415 - 3418
  • 2
  • [ 67-56-1 ]
  • [ 938-33-0 ]
  • [ 605-38-9 ]
Reference: [1] Arkivoc, 2014, vol. 2014, # 6, p. 38 - 53
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