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[ CAS No. 1333319-62-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1333319-62-2
Chemical Structure| 1333319-62-2
Chemical Structure| 1333319-62-2
Structure of 1333319-62-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1333319-62-2 ]

CAS No. :1333319-62-2 MDL No. :MFCD18207247
Formula : C10H16N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RNSZCMUVIYHTIU-UHFFFAOYSA-N
M.W : 212.25 Pubchem ID :71304712
Synonyms :

Calculated chemistry of [ 1333319-62-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.03
TPSA : 72.63 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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 0.02
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.27
Solubility : 11.3 mg/ml ; 0.0533 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 5.39 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 34.3 mg/ml ; 0.161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.3

Safety of [ 1333319-62-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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