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[ CAS No. 1211533-09-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1211533-09-3
Chemical Structure| 1211533-09-3
Chemical Structure| 1211533-09-3
Structure of 1211533-09-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1211533-09-3 ]

CAS No. :1211533-09-3 MDL No. :MFCD22070527
Formula : C6H3N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NYZNLFBHQJKDGO-UHFFFAOYSA-N
M.W : 149.11 Pubchem ID :70495832
Synonyms :

Calculated chemistry of [ 1211533-09-3 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 33.71
TPSA : 86.87 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) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.48
Log Po/w (XLOGP3) : -0.31
Log Po/w (WLOGP) : 0.05
Log Po/w (MLOGP) : -1.79
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : -0.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.91
Solubility : 18.5 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 13.2 mg/ml ; 0.0884 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.09
Solubility : 12.0 mg/ml ; 0.0807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 1211533-09-3 ]

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