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[ CAS No. 39163-39-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39163-39-8
Chemical Structure| 39163-39-8
Chemical Structure| 39163-39-8
Structure of 39163-39-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39163-39-8 ]

CAS No. :39163-39-8 MDL No. :MFCD00019311
Formula : C9H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SYJZOWMPITUCHW-UHFFFAOYSA-N
M.W : 184.19 Pubchem ID :252487
Synonyms :

Calculated chemistry of [ 39163-39-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.95
TPSA : 60.44 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 11.7 mg/ml ; 0.0636 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 4.53 mg/ml ; 0.0246 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 8.1 mg/ml ; 0.044 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 39163-39-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P272-P280-P302+P352-P321-P333+P313-P363-P501 UN#:
Hazard Statements:H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39163-39-8 ]

* 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 [ 39163-39-8 ]
  • Downstream synthetic route of [ 39163-39-8 ]

[ 39163-39-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 39163-39-8 ]
  • [ 299166-55-5 ]
Reference: [1] Chemical Biology and Drug Design, 2012, vol. 79, # 6, p. 897 - 906
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