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[ CAS No. 701954-53-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 701954-53-2
Chemical Structure| 701954-53-2
Chemical Structure| 701954-53-2
Structure of 701954-53-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 701954-53-2 ]

CAS No. :701954-53-2 MDL No. :N/A
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YFPYRKRKLJKZPA-UHFFFAOYSA-N
M.W :193.24 Pubchem ID :46855578
Synonyms :

Calculated chemistry of [ 701954-53-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.49
TPSA : 30.82 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.5 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 4.63 mg/ml ; 0.024 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.121 mg/ml ; 0.000628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 701954-53-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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