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[ CAS No. 216854-24-9 ] {[proInfo.proName]}

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Chemical Structure| 216854-24-9
Chemical Structure| 216854-24-9
Structure of 216854-24-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 216854-24-9 ]

CAS No. :216854-24-9 MDL No. :MFCD07369847
Formula : C17H26N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 290.40 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 216854-24-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.69
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.19
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.129 mg/ml ; 0.000444 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0823 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0167 mg/ml ; 0.0000575 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.87

Safety of [ 216854-24-9 ]

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