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[ CAS No. 909717-95-9 ] {[proInfo.proName]}

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Chemical Structure| 909717-95-9
Chemical Structure| 909717-95-9
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Product Details of [ 909717-95-9 ]

CAS No. :909717-95-9 MDL No. :MFCD25968772
Formula : C11H12N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SDVFLQFOGOPRKG-UHFFFAOYSA-N
M.W : 220.22 Pubchem ID :86346377
Synonyms :

Calculated chemistry of [ 909717-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.77
TPSA : 52.83 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.58 mg/ml ; 0.00716 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.43 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.437 mg/ml ; 0.00199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 909717-95-9 ]

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