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[ CAS No. 19311-91-2 ] {[proInfo.proName]}

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Chemical Structure| 19311-91-2
Chemical Structure| 19311-91-2
Structure of 19311-91-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19311-91-2 ]

CAS No. :19311-91-2 MDL No. :MFCD00010816
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZVYXEXAXXWINEH-UHFFFAOYSA-N
M.W : 193.24 Pubchem ID :88006
Synonyms :

Calculated chemistry of [ 19311-91-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.98
TPSA : 40.54 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.39 mg/ml ; 0.00719 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.41 mg/ml ; 0.00732 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.39 mg/ml ; 0.00202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 19311-91-2 ]

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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