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[ CAS No. 52498-32-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52498-32-5
Chemical Structure| 52498-32-5
Structure of 52498-32-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52498-32-5 ]

CAS No. :52498-32-5 MDL No. :MFCD00066105
Formula : C12H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HTBIAUMDQYXOFG-IUCAKERBSA-N
M.W : 245.32 Pubchem ID :7017970
Synonyms :
Boc-N-Me-Ile-OH

Calculated chemistry of [ 52498-32-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.18
TPSA : 66.84 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.912 mg/ml ; 0.00372 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0819 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.16
Solubility : 17.0 mg/ml ; 0.0692 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 52498-32-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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