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[ CAS No. 55457-11-9 ] {[proInfo.proName]}

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Chemical Structure| 55457-11-9
Chemical Structure| 55457-11-9
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Product Details of [ 55457-11-9 ]

CAS No. :55457-11-9 MDL No. :MFCD12755918
Formula : C6H6N4O Boiling Point : -
Linear Structure Formula :- InChI Key :LZFISJZIDHEYBQ-UHFFFAOYSA-N
M.W :150.14 Pubchem ID :135443548
Synonyms :

Calculated chemistry of [ 55457-11-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.57
TPSA : 63.05 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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : -0.27
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 0.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.49
Solubility : 4.86 mg/ml ; 0.0324 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 13.0 mg/ml ; 0.0867 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 3.63 mg/ml ; 0.0242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 55457-11-9 ]

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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