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[ CAS No. 219543-69-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 219543-69-8
Chemical Structure| 219543-69-8
Chemical Structure| 219543-69-8
Structure of 219543-69-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 219543-69-8 ]

CAS No. :219543-69-8 MDL No. :MFCD06412572
Formula : C4H3N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 141.09 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 219543-69-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.88
TPSA : 91.83 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.09
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : -1.53
Consensus Log Po/w : -0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 5.06 mg/ml ; 0.0358 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 1.23 mg/ml ; 0.00869 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.43
Solubility : 52.1 mg/ml ; 0.369 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 219543-69-8 ]

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:
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