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[ CAS No. 16459-35-1 ] {[proInfo.proName]}

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Chemical Structure| 16459-35-1
Chemical Structure| 16459-35-1
Structure of 16459-35-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16459-35-1 ]

CAS No. :16459-35-1 MDL No. :MFCD00277862
Formula : C12H12N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IQYXMFOQGPEJHU-UHFFFAOYSA-N
M.W : 276.25 Pubchem ID :2727506
Synonyms :

Calculated chemistry of [ 16459-35-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.88
TPSA : 115.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : -1.17
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.291 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0171 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.43
Solubility : 1.03 mg/ml ; 0.00372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.38

Safety of [ 16459-35-1 ]

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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