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[ CAS No. 2288710-03-0 ] {[proInfo.proName]}

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Chemical Structure| 2288710-03-0
Chemical Structure| 2288710-03-0
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Product Details of [ 2288710-03-0 ]

CAS No. :2288710-03-0 MDL No. :MFCD31699630
Formula : C9H10N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :NKEPFRVDHCZJQX-UHFFFAOYSA-N
M.W : 210.19 Pubchem ID :134691955
Synonyms :

Calculated chemistry of [ 2288710-03-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.56
TPSA : 78.38 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.36
Log Po/w (MLOGP) : -0.12
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 3.59 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (Ali) : -2.17
Solubility : 1.41 mg/ml ; 0.00672 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.33 mg/ml ; 0.00632 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 2288710-03-0 ]

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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