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[ CAS No. 1508822-90-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1508822-90-9
Chemical Structure| 1508822-90-9
Chemical Structure| 1508822-90-9
Structure of 1508822-90-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1508822-90-9 ]

CAS No. :1508822-90-9 MDL No. :MFCD30471560
Formula : C9H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ROCSLKUJNBIKMI-UHFFFAOYSA-N
M.W :190.16 Pubchem ID :83679759
Synonyms :

Calculated chemistry of [ 1508822-90-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.52
TPSA : 83.31 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.81
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.24 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.74 mg/ml ; 0.00917 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.41 mg/ml ; 0.00743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 1508822-90-9 ]

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