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[ CAS No. 29678-81-7 ] {[proInfo.proName]}

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Chemical Structure| 29678-81-7
Chemical Structure| 29678-81-7
Structure of 29678-81-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29678-81-7 ]

CAS No. :29678-81-7 MDL No. :MFCD00192219
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JNJCEALGCZSIGB-SECBINFHSA-N
M.W : 180.20 Pubchem ID :2759328
Synonyms :

Calculated chemistry of [ 29678-81-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.76
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.38 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.28 mg/ml ; 0.00708 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.59 mg/ml ; 0.00885 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 29678-81-7 ]

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 [ 29678-81-7 ]

* 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 [ 29678-81-7 ]
  • Downstream synthetic route of [ 29678-81-7 ]

[ 29678-81-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1257267-07-4 ]
  • [ 3426-71-9 ]
  • [ 29678-81-7 ]
Reference: [1] Biochemistry, 2010, vol. 49, # 49, p. 10496 - 10506
  • 2
  • [ 29678-81-7 ]
  • [ 110221-44-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
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