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[ CAS No. 76116-24-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 76116-24-0
Chemical Structure| 76116-24-0
Chemical Structure| 76116-24-0
Structure of 76116-24-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76116-24-0 ]

CAS No. :76116-24-0 MDL No. :MFCD18339582
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FRPQAVXDUWMFCK-ZCFIWIBFSA-N
M.W : 167.16 Pubchem ID :11147933
Synonyms :

Calculated chemistry of [ 76116-24-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.2
TPSA : 66.05 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.26 mg/ml ; 0.00754 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.421 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.63
Solubility : 3.9 mg/ml ; 0.0233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 76116-24-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76116-24-0 ]

* 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 [ 76116-24-0 ]
  • Downstream synthetic route of [ 76116-24-0 ]

[ 76116-24-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 121-89-1 ]
  • [ 2454-37-7 ]
  • [ 76116-24-0 ]
  • [ 103966-65-0 ]
Reference: [1] Biocatalysis and Biotransformation, 2012, vol. 30, # 5-6, p. 469 - 475
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