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[ CAS No. 54013-05-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 54013-05-7
Chemical Structure| 54013-05-7
Chemical Structure| 54013-05-7
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Product Details of [ 54013-05-7 ]

CAS No. :54013-05-7 MDL No. :MFCD18416676
Formula : C8H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JTQJUMVUSYTYOF-UHFFFAOYSA-N
M.W : 182.18 Pubchem ID :21828941
Synonyms :

Calculated chemistry of [ 54013-05-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.61
TPSA : 61.31 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : -0.35
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.87 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.5 mg/ml ; 0.00824 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 0.999 mg/ml ; 0.00548 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 54013-05-7 ]

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