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[ CAS No. 1118786-85-8 ] {[proInfo.proName]}

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Chemical Structure| 1118786-85-8
Chemical Structure| 1118786-85-8
Structure of 1118786-85-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1118786-85-8 ]

CAS No. :1118786-85-8 MDL No. :MFCD11858159
Formula : C11H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CBYPCXLWNJUVLF-UHFFFAOYSA-N
M.W : 212.29 Pubchem ID :39872255
Synonyms :
Chemical Name :tert-Butyl 2-azaspiro[3.3]heptan-6-ylcarbamate

Calculated chemistry of [ 1118786-85-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.73
TPSA : 50.36 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 6.96 mg/ml ; 0.0328 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 5.53 mg/ml ; 0.026 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.04 mg/ml ; 0.00492 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 1118786-85-8 ]

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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