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[ CAS No. 138112-76-2 ] {[proInfo.proName]}

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Chemical Structure| 138112-76-2
Chemical Structure| 138112-76-2
Structure of 138112-76-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 138112-76-2 ]

CAS No. :138112-76-2 MDL No. :MFCD00916659
Formula : C15H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YJYPHIXNFHFHND-UHFFFAOYSA-N
M.W : 243.30 Pubchem ID :82148
Synonyms :
S-298
Chemical Name :N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide

Calculated chemistry of [ 138112-76-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.83
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.175 mg/ml ; 0.000719 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.161 mg/ml ; 0.000663 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.4
Solubility : 0.00096 mg/ml ; 0.00000394 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 138112-76-2 ]

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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