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[ CAS No. 84348-39-0 ] {[proInfo.proName]}

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Chemical Structure| 84348-39-0
Chemical Structure| 84348-39-0
Structure of 84348-39-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84348-39-0 ]

CAS No. :84348-39-0 MDL No. :MFCD15832853
Formula : C12H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CEEDNDKFZGTXOZ-VIFPVBQESA-N
M.W : 241.28 Pubchem ID :15735985
Synonyms :

Calculated chemistry of [ 84348-39-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.02
TPSA : 55.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 3.26 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.73 mg/ml ; 0.00715 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.46
Solubility : 8.29 mg/ml ; 0.0344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.29

Safety of [ 84348-39-0 ]

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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