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[ CAS No. 19910-33-9 ] {[proInfo.proName]}

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Chemical Structure| 19910-33-9
Chemical Structure| 19910-33-9
Structure of 19910-33-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19910-33-9 ]

CAS No. :19910-33-9 MDL No. :MFCD00012106
Formula : C9H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RBSRRICSXWXMRC-UHFFFAOYSA-N
M.W : 195.17 Pubchem ID :89244
Synonyms :

Calculated chemistry of [ 19910-33-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.62
TPSA : 83.12 Ų

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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : -0.42
Consensus Log Po/w : 1.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.03 mg/ml ; 0.00527 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.147 mg/ml ; 0.000753 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.59
Solubility : 5.01 mg/ml ; 0.0256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 19910-33-9 ]

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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