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[ CAS No. 57806-04-9 ] {[proInfo.proName]}

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Chemical Structure| 57806-04-9
Chemical Structure| 57806-04-9
Structure of 57806-04-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 57806-04-9 ]

CAS No. :57806-04-9 MDL No. :MFCD14706576
Formula : C8H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :SYNGMNQXTCULHW-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :70700359
Synonyms :

Calculated chemistry of [ 57806-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.18
TPSA : 47.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.55
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.66 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 13.6 mg/ml ; 0.0844 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.48 mg/ml ; 0.00916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 57806-04-9 ]

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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