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[ CAS No. 15401-08-8 ] {[proInfo.proName]}

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Chemical Structure| 15401-08-8
Chemical Structure| 15401-08-8
Structure of 15401-08-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15401-08-8 ]

CAS No. :15401-08-8 MDL No. :MFCD00057246
Formula : C15H24N2O5 Boiling Point : -
Linear Structure Formula :(CH3)3COCO(NC4H7CO)2OH InChI Key :XGDABHXCVGCHBB-QWRGUYRKSA-N
M.W : 312.36 Pubchem ID :11864387
Synonyms :

Calculated chemistry of [ 15401-08-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.3
TPSA : 87.15 ?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) : -7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 2.03 mg/ml ; 0.0065 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.61 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.52
Solubility : 95.4 mg/ml ; 0.305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.42

Safety of [ 15401-08-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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