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[ CAS No. 301220-34-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 301220-34-8
Chemical Structure| 301220-34-8
Structure of 301220-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 301220-34-8 ]

CAS No. :301220-34-8 MDL No. :MFCD28977483
Formula : C18H20N4 Boiling Point : -
Linear Structure Formula :- InChI Key :PPCBCJLLOQPIRW-UHFFFAOYSA-N
M.W : 292.38 Pubchem ID :20955395
Synonyms :

Calculated chemistry of [ 301220-34-8 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.01
TPSA : 33.95 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0649 mg/ml ; 0.000222 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.257 mg/ml ; 0.00088 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.12
Solubility : 0.00221 mg/ml ; 0.00000757 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.58

Safety of [ 301220-34-8 ]

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

Application In Synthesis of [ 301220-34-8 ]

* 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 [ 301220-34-8 ]
  • Downstream synthetic route of [ 301220-34-8 ]

[ 301220-34-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5470-18-8 ]
  • [ 301220-34-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 8, p. 2129 - 2134
  • 2
  • [ 185058-54-2 ]
  • [ 301220-34-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 8, p. 2129 - 2134
  • 3
  • [ 185058-55-3 ]
  • [ 149-73-5 ]
  • [ 301220-34-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 8, p. 2129 - 2134
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