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[ CAS No. 1000343-62-3 ] {[proInfo.proName]}

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Chemical Structure| 1000343-62-3
Chemical Structure| 1000343-62-3
Structure of 1000343-62-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1000343-62-3 ]

CAS No. :1000343-62-3 MDL No. :MFCD09880080
Formula : C10H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IFOFOPSZBXKRAG-UHFFFAOYSA-N
M.W : 220.18 Pubchem ID :24729522
Synonyms :

Calculated chemistry of [ 1000343-62-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.4
TPSA : 87.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.675 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.141 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.393 mg/ml ; 0.00179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 1000343-62-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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