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[ CAS No. 186698-58-8 ] {[proInfo.proName]}

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Chemical Structure| 186698-58-8
Chemical Structure| 186698-58-8
Structure of 186698-58-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 186698-58-8 ]

CAS No. :186698-58-8 MDL No. :MFCD00077112
Formula : C13H19NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SNZIFNXFAFKRKT-LLVKDONJSA-N
M.W : 237.29 Pubchem ID :7408225
Synonyms :

Calculated chemistry of [ 186698-58-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.45
TPSA : 72.55 ?2

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) : -7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 16.9 mg/ml ; 0.0711 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 28.6 mg/ml ; 0.12 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.357 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 186698-58-8 ]

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