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[ CAS No. 405-39-0 ] {[proInfo.proName]}

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Chemical Structure| 405-39-0
Chemical Structure| 405-39-0
Structure of 405-39-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 405-39-0 ]

CAS No. :405-39-0 MDL No. :MFCD00037822
Formula : C22H26N2O6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BLZXFNUZFTZCFD-IBGZPJMESA-N
M.W : 414.45 Pubchem ID :7269422
Synonyms :
Chemical Name :Z-Lys(Z)-OH

Calculated chemistry of [ 405-39-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 15
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 109.88
TPSA : 113.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0619 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -5.42
Solubility : 0.00157 mg/ml ; 0.0000038 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.16
Solubility : 0.000289 mg/ml ; 0.000000698 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.48

Safety of [ 405-39-0 ]

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