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[ CAS No. 1020035-04-4 ] {[proInfo.proName]}

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Chemical Structure| 1020035-04-4
Chemical Structure| 1020035-04-4
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Product Details of [ 1020035-04-4 ]

CAS No. :1020035-04-4 MDL No. :MFCD09994671
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JJWUTPXCSTZIST-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :55267878
Synonyms :

Calculated chemistry of [ 1020035-04-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.91
TPSA : 67.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.05 mg/ml ; 0.0059 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.775 mg/ml ; 0.00438 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.47
Solubility : 5.98 mg/ml ; 0.0337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 1020035-04-4 ]

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 [ 1020035-04-4 ]

* 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 [ 1020035-04-4 ]
  • Downstream synthetic route of [ 1020035-04-4 ]

[ 1020035-04-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1339175-99-3 ]
  • [ 1020035-04-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 21, p. 7705 - 7712
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