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[ CAS No. 350683-40-8 ] {[proInfo.proName]}

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Chemical Structure| 350683-40-8
Chemical Structure| 350683-40-8
Structure of 350683-40-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 350683-40-8 ]

CAS No. :350683-40-8 MDL No. :MFCD09954776
Formula : C11H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WFXBELNNLRIRRD-UHFFFAOYSA-N
M.W : 191.23 Pubchem ID :34175918
Synonyms :

Calculated chemistry of [ 350683-40-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.62
TPSA : 38.33 ?2

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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.48 mg/ml ; 0.00251 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.338 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0627 mg/ml ; 0.000328 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 350683-40-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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