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[ CAS No. 1245807-94-6 ] {[proInfo.proName]}

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Chemical Structure| 1245807-94-6
Chemical Structure| 1245807-94-6
Structure of 1245807-94-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1245807-94-6 ]

CAS No. :1245807-94-6 MDL No. :MFCD11109486
Formula : C8H10F3N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DWNHEOATMIJKLV-UHFFFAOYSA-N
M.W : 285.18 Pubchem ID :46856489
Synonyms :

Calculated chemistry of [ 1245807-94-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 11.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.75
TPSA : 128.54 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) : -9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : -2.18
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : -0.56
Log Po/w (SILICOS-IT) : 0.13
Consensus Log Po/w : 0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.1
Solubility : 227.0 mg/ml ; 0.795 mol/l
Class : Very soluble
Log S (Ali) : 0.01
Solubility : 293.0 mg/ml ; 1.03 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.39
Solubility : 11.7 mg/ml ; 0.0409 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.76

Safety of [ 1245807-94-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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[ 1245807-94-6 ]

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Ethyl 2-ethoxy-2-iminoacetate

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[ 1245807-94-6 ]

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Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate

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