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[ CAS No. 104373-85-5 ]

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3d Animation Molecule Structure of 104373-85-5
Chemical Structure| 104373-85-5
Chemical Structure| 104373-85-5
Structure of 104373-85-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104373-85-5 ]

CAS No. :104373-85-5 MDL No. :MFCD01702072
Formula : C12H17N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :235.28 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 104373-85-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.88
TPSA : 56.67 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) : -8.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : -1.58
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.3
Solubility : 118.0 mg/ml ; 0.501 mol/l
Class : Very soluble
Log S (Ali) : 0.9
Solubility : 1860.0 mg/ml ; 7.91 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.0
Solubility : 2.37 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 104373-85-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104373-85-5 ]

* 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.

  • Downstream synthetic route of [ 104373-85-5 ]
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