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[ CAS No. 917483-71-7 ] {[proInfo.proName]}

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Chemical Structure| 917483-71-7
Chemical Structure| 917483-71-7
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Product Details of [ 917483-71-7 ]

CAS No. :917483-71-7 MDL No. :MFCD09064968
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CCIFXNITZHWCRR-UHFFFAOYSA-N
M.W :193.24 Pubchem ID :24229526
Synonyms :

Calculated chemistry of [ 917483-71-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.54
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.1 mg/ml ; 0.0057 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.32 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.404 mg/ml ; 0.00209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 917483-71-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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