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[ CAS No. 5382-42-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5382-42-3
Chemical Structure| 5382-42-3
Chemical Structure| 5382-42-3
Structure of 5382-42-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5382-42-3 ]

CAS No. :5382-42-3 MDL No. :MFCD01366548
Formula : C10H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZEXKKIXCRDTKBF-UHFFFAOYSA-N
M.W : 172.18 Pubchem ID :145787
Synonyms :

Calculated chemistry of [ 5382-42-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.84
TPSA : 55.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.407 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.321 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0893 mg/ml ; 0.000519 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 5382-42-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5382-42-3 ]

* 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 [ 5382-42-3 ]
  • Downstream synthetic route of [ 5382-42-3 ]

[ 5382-42-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1436-43-7 ]
  • [ 5382-42-3 ]
  • [ 4491-33-2 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 702[2] Chem.Abstr., 1959, p. 21999
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