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[ CAS No. 132549-43-0 ] {[proInfo.proName]}

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Chemical Structure| 132549-43-0
Chemical Structure| 132549-43-0
Structure of 132549-43-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132549-43-0 ]

CAS No. :132549-43-0 MDL No. :MFCD02101665
Formula : C12H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :XRVAMBSTOWHUMM-VIFPVBQESA-N
M.W : 245.32 Pubchem ID :2761526
Synonyms :

Calculated chemistry of [ 132549-43-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.08
TPSA : 75.63 Ų

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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.53 mg/ml ; 0.00622 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0973 mg/ml ; 0.000397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.89
Solubility : 3.14 mg/ml ; 0.0128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.94

Safety of [ 132549-43-0 ]

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:
Same Skeleton Products
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