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[ CAS No. 1226064-61-4 ] {[proInfo.proName]}

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Chemical Structure| 1226064-61-4
Chemical Structure| 1226064-61-4
Structure of 1226064-61-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1226064-61-4 ]

CAS No. :1226064-61-4 MDL No. :MFCD07375519
Formula : C15H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOSHMMZGXHEYLM-UHFFFAOYSA-N
M.W : 243.30 Pubchem ID :82085124
Synonyms :

Calculated chemistry of [ 1226064-61-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.27
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.46
TPSA : 53.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 3.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0212 mg/ml ; 0.0000872 mol/l
Class : Moderately soluble
Log S (Ali) : -4.71
Solubility : 0.00471 mg/ml ; 0.0000194 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.71
Solubility : 0.00469 mg/ml ; 0.0000193 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.27

Safety of [ 1226064-61-4 ]

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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