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[ CAS No. 132286-79-4 ] {[proInfo.proName]}

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Chemical Structure| 132286-79-4
Chemical Structure| 132286-79-4
Structure of 132286-79-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 132286-79-4 ]

CAS No. :132286-79-4 MDL No. :MFCD00273402
Formula : C13H21NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :VNZYUMCXQWYCAW-VIFPVBQESA-N
M.W : 287.31 Pubchem ID :14779838
Synonyms :

Calculated chemistry of [ 132286-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.7
TPSA : 101.93 ?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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.76
Solubility : 4.94 mg/ml ; 0.0172 mol/l
Class : Very soluble
Log S (Ali) : -3.12
Solubility : 0.216 mg/ml ; 0.000752 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.6
Solubility : 7.25 mg/ml ; 0.0252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 132286-79-4 ]

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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