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[ CAS No. 2436-79-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2436-79-5
Chemical Structure| 2436-79-5
Structure of 2436-79-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2436-79-5 ]

CAS No. :2436-79-5 MDL No. :MFCD00005218
Formula : C12H17NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XSBSXJAYEPDGSF-UHFFFAOYSA-N
M.W : 239.27 Pubchem ID :75526
Synonyms :

Calculated chemistry of [ 2436-79-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.9
TPSA : 68.39 ?2

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.655 mg/ml ; 0.00274 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.114 mg/ml ; 0.000476 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.106 mg/ml ; 0.000445 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 2436-79-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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