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[ CAS No. 929301-99-5 ] {[proInfo.proName]}

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Chemical Structure| 929301-99-5
Chemical Structure| 929301-99-5
Structure of 929301-99-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 929301-99-5 ]

CAS No. :929301-99-5 MDL No. :MFCD11111843
Formula : C19H28N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MTPQMAJDIOUCHT-UHFFFAOYSA-N
M.W : 316.44 Pubchem ID :45790087
Synonyms :

Calculated chemistry of [ 929301-99-5 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.63
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 99.94
TPSA : 32.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.79
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0857 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.134 mg/ml ; 0.000423 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.28
Solubility : 0.0165 mg/ml ; 0.0000521 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.84

Safety of [ 929301-99-5 ]

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 [ 929301-99-5 ]

* 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 [ 929301-99-5 ]
  • Downstream synthetic route of [ 929301-99-5 ]

[ 929301-99-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 24424-99-5 ]
  • [ 929301-99-5 ]
Reference: [1] Patent: WO2007/30061, 2007, A1, . Location in patent: Page/Page column 91; 92
  • 2
  • [ 24424-99-5 ]
  • [ 1334536-88-7 ]
  • [ 929301-99-5 ]
Reference: [1] Patent: US2011/230459, 2011, A1, . Location in patent: Page/Page column 20
  • 3
  • [ 1334536-87-6 ]
  • [ 929301-99-5 ]
Reference: [1] Patent: US2011/230459, 2011, A1,
  • 4
  • [ 100-39-0 ]
  • [ 929301-99-5 ]
Reference: [1] Patent: US2011/230459, 2011, A1,
  • 5
  • [ 1126-09-6 ]
  • [ 929301-99-5 ]
Reference: [1] Patent: US2011/230459, 2011, A1,
  • 6
  • [ 24228-40-8 ]
  • [ 929301-99-5 ]
Reference: [1] Patent: US2011/230459, 2011, A1,
  • 7
  • [ 929301-99-5 ]
  • [ 929302-18-1 ]
Reference: [1] Patent: WO2007/30061, 2007, A1, . Location in patent: Page/Page column 91; 92
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