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[ CAS No. 169383-17-9 ] {[proInfo.proName]}

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Chemical Structure| 169383-17-9
Chemical Structure| 169383-17-9
Structure of 169383-17-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 169383-17-9 ]

CAS No. :169383-17-9 MDL No. :MFCD00270361
Formula : C9H10N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SDZGVFSSLGTJAJ-SSDOTTSWSA-N
M.W : 210.19 Pubchem ID :7000154
Synonyms :

Calculated chemistry of [ 169383-17-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.32
TPSA : 109.14 ?2

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) : -8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : -1.55
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : -2.14
Log Po/w (SILICOS-IT) : -1.24
Consensus Log Po/w : -0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.2
Solubility : 133.0 mg/ml ; 0.633 mol/l
Class : Very soluble
Log S (Ali) : -0.23
Solubility : 122.0 mg/ml ; 0.582 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.25
Solubility : 11.7 mg/ml ; 0.0558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 169383-17-9 ]

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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