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[ CAS No. 17659-49-3 ] {[proInfo.proName]}

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Chemical Structure| 17659-49-3
Chemical Structure| 17659-49-3
Structure of 17659-49-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17659-49-3 ]

CAS No. :17659-49-3 MDL No. :
Formula : C17H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WTQYWNWRJNXDEG-UHFFFAOYSA-N
M.W : 305.37 Pubchem ID :2198
Synonyms :
Racanisodamine
Chemical Name :6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

Calculated chemistry of [ 17659-49-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.67
TPSA : 70.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 2.18 mg/ml ; 0.00713 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 3.73 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 2.33 mg/ml ; 0.00764 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.65

Safety of [ 17659-49-3 ]

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