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[ CAS No. 1416440-60-2 ] {[proInfo.proName]}

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Chemical Structure| 1416440-60-2
Chemical Structure| 1416440-60-2
Structure of 1416440-60-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1416440-60-2 ]

CAS No. :1416440-60-2 MDL No. :MFCD22690360
Formula : C14H21NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 235.32 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1416440-60-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.04
TPSA : 32.7 Ų

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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.38 mg/ml ; 0.00587 mol/l
Class : Soluble
Log S (Ali) : -1.67
Solubility : 5.03 mg/ml ; 0.0214 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.103 mg/ml ; 0.00044 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 1416440-60-2 ]

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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