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[ CAS No. 30578-37-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30578-37-1
Chemical Structure| 30578-37-1
Structure of 30578-37-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30578-37-1 ]

CAS No. :30578-37-1 MDL No. :MFCD00865972
Formula : C12H15N3O5S Boiling Point : -
Linear Structure Formula :- InChI Key :ZEASXVYVFFXULL-UHFFFAOYSA-N
M.W : 313.33 Pubchem ID :71926
Synonyms :
Amezinium metilsulfate;Lu-1631;Risumic;Regulton;methylsulfate;Amezinium

Calculated chemistry of [ 30578-37-1 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.49
TPSA : 126.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.97
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.732 mg/ml ; 0.00234 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.179 mg/ml ; 0.000573 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.237 mg/ml ; 0.000755 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.72

Safety of [ 30578-37-1 ]

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 [ 30578-37-1 ]

* 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 [ 30578-37-1 ]
  • Downstream synthetic route of [ 30578-37-1 ]

[ 30578-37-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1698-60-8 ]
  • [ 30578-37-1 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 9 A, p. 1529 - 1533
  • 2
  • [ 13589-77-0 ]
  • [ 77-78-1 ]
  • [ 30578-37-1 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 9 A, p. 1529 - 1533
  • 3
  • [ 1698-53-9 ]
  • [ 77-78-1 ]
  • [ 30578-37-1 ]
Reference: [1] Angewandte Chemie, 1980, vol. 92, # 10, p. 802 - 815
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