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[ CAS No. 113824-76-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 113824-76-3
Chemical Structure| 113824-76-3
Chemical Structure| 113824-76-3
Structure of 113824-76-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 113824-76-3 ]

CAS No. :113824-76-3 MDL No. :MFCD16152087
Formula : C11H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HYGYCZYEPMSPAP-UHFFFAOYSA-N
M.W : 195.26 Pubchem ID :60683711
Synonyms :

Calculated chemistry of [ 113824-76-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.22
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) : 2.46
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 1.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.62
Solubility : 4.68 mg/ml ; 0.024 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 9.64 mg/ml ; 0.0493 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.241 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 113824-76-3 ]

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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