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[ CAS No. 112883-41-7 ] {[proInfo.proName]}

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Chemical Structure| 112883-41-7
Chemical Structure| 112883-41-7
Structure of 112883-41-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112883-41-7 ]

CAS No. :112883-41-7 MDL No. :MFCD00155639
Formula : C21H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VCFCFPNRQDANPN-LJQANCHMSA-N
M.W : 353.41 Pubchem ID :2756111
Synonyms :

Calculated chemistry of [ 112883-41-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 99.59
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 4.48
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.6
Solubility : 0.00886 mg/ml ; 0.0000251 mol/l
Class : Moderately soluble
Log S (Ali) : -5.79
Solubility : 0.000575 mg/ml ; 0.00000163 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.08
Solubility : 0.000292 mg/ml ; 0.000000826 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.86

Safety of [ 112883-41-7 ]

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 [ 112883-41-7 ]

* 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 [ 112883-41-7 ]
  • Downstream synthetic route of [ 112883-41-7 ]

[ 112883-41-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 28920-43-6 ]
  • [ 112883-41-7 ]
Reference: [1] Patent: US5097013, 1992, A,
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