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[ CAS No. 756526-02-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 756526-02-0
Chemical Structure| 756526-02-0
Structure of 756526-02-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 756526-02-0 ]

CAS No. :756526-02-0 MDL No. :MFCD11041143
Formula : C34H49NO12 Boiling Point : -
Linear Structure Formula :- InChI Key :VYXGUCLTEWCVRY-UHFFFAOYSA-N
M.W : 663.75 Pubchem ID :51340975
Synonyms :
Chemical Name :1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22,25,28-nonaoxa-4-azahentriacontan-31-oic acid

Calculated chemistry of [ 756526-02-0 ]

Physicochemical Properties

Num. heavy atoms : 47
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.59
Num. rotatable bonds : 31
Num. H-bond acceptors : 12.0
Num. H-bond donors : 2.0
Molar Refractivity : 170.76
TPSA : 149.47 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.52
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : 5.8
Consensus Log Po/w : 3.24

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.715 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0501 mg/ml ; 0.0000755 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.29
Solubility : 0.000000337 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.8

Safety of [ 756526-02-0 ]

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