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[ CAS No. 474799-41-2 ] {[proInfo.proName]}

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Chemical Structure| 474799-41-2
Chemical Structure| 474799-41-2
Structure of 474799-41-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 474799-41-2 ]

CAS No. :474799-41-2 MDL No. :MFCD09835636
Formula : C8H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WYCVARGVMCGNMC-UHFFFAOYSA-N
M.W : 178.14 Pubchem ID :17960994
Synonyms :

Calculated chemistry of [ 474799-41-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.56
TPSA : 74.92 ?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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.55 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.26 mg/ml ; 0.00705 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.961 mg/ml ; 0.0054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 474799-41-2 ]

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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