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[ CAS No. 1557038-82-0 ] {[proInfo.proName]}

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Chemical Structure| 1557038-82-0
Chemical Structure| 1557038-82-0
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Product Details of [ 1557038-82-0 ]

CAS No. :1557038-82-0 MDL No. :MFCD05864799
Formula : C10H7N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :KOYVJIGBLQRTRF-UHFFFAOYSA-N
M.W : 233.18 Pubchem ID :2771732
Synonyms :

Calculated chemistry of [ 1557038-82-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.8
TPSA : 111.8 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.17
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : -0.27
Consensus Log Po/w : 0.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.649 mg/ml ; 0.00278 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0691 mg/ml ; 0.000296 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.714 mg/ml ; 0.00306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 1557038-82-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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