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[ CAS No. 1313054-37-3 ] {[proInfo.proName]}

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Chemical Structure| 1313054-37-3
Chemical Structure| 1313054-37-3
Structure of 1313054-37-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1313054-37-3 ]

CAS No. :1313054-37-3 MDL No. :MFCD15141997
Formula : C29H38N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :LUGFCMICCJNLBC-RUZDIDTESA-N
M.W : 510.62 Pubchem ID :118989042
Synonyms :
Chemical Name :(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-((tert-butoxycarbonyl)(isopropyl)amino)hexanoic acid

Calculated chemistry of [ 1313054-37-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.48
Num. rotatable bonds : 15
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 142.66
TPSA : 105.17 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.36
Log Po/w (XLOGP3) : 5.44
Log Po/w (WLOGP) : 5.79
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 4.45
Consensus Log Po/w : 4.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.68
Solubility : 0.00106 mg/ml ; 0.00000207 mol/l
Class : Moderately soluble
Log S (Ali) : -7.4
Solubility : 0.0000201 mg/ml ; 0.0000000394 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.01
Solubility : 0.0000498 mg/ml ; 0.0000000975 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.57

Safety of [ 1313054-37-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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