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[ CAS No. 482311-23-9 ] {[proInfo.proName]}

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Chemical Structure| 482311-23-9
Chemical Structure| 482311-23-9
Structure of 482311-23-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 482311-23-9 ]

CAS No. :482311-23-9 MDL No. :MFCD12172988
Formula : C9H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YNBMIFXZVJTHAS-UHFFFAOYSA-N
M.W : 195.17 Pubchem ID :21129904
Synonyms :

Calculated chemistry of [ 482311-23-9 ]

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 : 0.0
Molar Refractivity : 51.51
TPSA : 72.12 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.419 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0569 mg/ml ; 0.000291 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.11 mg/ml ; 0.00568 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 482311-23-9 ]

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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