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[ CAS No. 138022-02-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 138022-02-3
Chemical Structure| 138022-02-3
Structure of 138022-02-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 138022-02-3 ]

CAS No. :138022-02-3 MDL No. :MFCD06656629
Formula : C12H24N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FXEYGOYVUJFORB-UHFFFAOYSA-N
M.W : 228.33 Pubchem ID :21934652
Synonyms :

Calculated chemistry of [ 138022-02-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.01
TPSA : 41.57 ?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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.4 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (Ali) : -1.91
Solubility : 2.82 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.71 mg/ml ; 0.0075 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 138022-02-3 ]

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