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[ CAS No. 104866-53-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104866-53-7
Chemical Structure| 104866-53-7
Chemical Structure| 104866-53-7
Structure of 104866-53-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104866-53-7 ]

CAS No. :104866-53-7 MDL No. :MFCD06254513
Formula : C9H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CGXLVFZJJOXEDF-UHFFFAOYSA-N
M.W : 174.16 Pubchem ID :4738391
Synonyms :

Calculated chemistry of [ 104866-53-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.5
TPSA : 63.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.59 mg/ml ; 0.00911 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 2.23 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.349 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 104866-53-7 ]

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