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[ CAS No. 138797-71-4 ] {[proInfo.proName]}

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Chemical Structure| 138797-71-4
Chemical Structure| 138797-71-4
Structure of 138797-71-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138797-71-4 ]

CAS No. :138797-71-4 MDL No. :MFCD00080292
Formula : C23H27NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :LZOLWEQBVPVDPR-VBKZILBWSA-N
M.W :397.46 Pubchem ID :7021418
Synonyms :
(2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(tert-butoxy)butanoic acid

Calculated chemistry of [ 138797-71-4 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.39
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 110.33
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.41
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 3.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.0122 mg/ml ; 0.0000308 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.00143 mg/ml ; 0.00000361 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.83
Solubility : 0.000583 mg/ml ; 0.00000147 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.49

Safety of [ 138797-71-4 ]

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:
Same Skeleton Products
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