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[ CAS No. 1003843-30-8 ] {[proInfo.proName]}

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Chemical Structure| 1003843-30-8
Chemical Structure| 1003843-30-8
Structure of 1003843-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1003843-30-8 ]

CAS No. :1003843-30-8 MDL No. :MFCD12406890
Formula : C14H25NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PRRQDRLRMZGMRO-PHIMTYICSA-N
M.W : 255.35 Pubchem ID :51900972
Synonyms :

Calculated chemistry of [ 1003843-30-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.02
TPSA : 46.61 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.556 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.196 mg/ml ; 0.000769 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.771 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.19

Safety of [ 1003843-30-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1003843-30-8 ]

* 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 [ 1003843-30-8 ]
  • Downstream synthetic route of [ 1003843-30-8 ]

[ 1003843-30-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1003843-25-1 ]
  • [ 925-90-6 ]
  • [ 1003843-30-8 ]
Reference: [1] Patent: US2009/118287, 2009, A1, . Location in patent: Page/Page column 64
  • 2
  • [ 1148130-16-8 ]
  • [ 1003843-30-8 ]
Reference: [1] Patent: US2009/118287, 2009, A1, . Location in patent: Page/Page column 64
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