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CAS No. : | 2101563-45-3 | MDL No. : | MFCD28122954 |
Formula : | C38H57NO14 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NAILXQLIMFAMGQ-UHFFFAOYSA-N |
M.W : | 751.86 | Pubchem ID : | 77078158 |
Synonyms : |
|
Chemical Name : | Fmoc-NH-PEG10-CH2CH2COOH |
Num. heavy atoms : | 53 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.63 |
Num. rotatable bonds : | 37 |
Num. H-bond acceptors : | 14.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 192.16 |
TPSA : | 167.93 Ų |
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) : | -10.12 cm/s |
Log Po/w (iLOGP) : | 7.4 |
Log Po/w (XLOGP3) : | 1.08 |
Log Po/w (WLOGP) : | 3.17 |
Log Po/w (MLOGP) : | -1.39 |
Log Po/w (SILICOS-IT) : | 6.64 |
Consensus Log Po/w : | 3.38 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -2.91 |
Solubility : | 0.93 mg/ml ; 0.00124 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.2 |
Solubility : | 0.0476 mg/ml ; 0.0000633 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -10.26 |
Solubility : | 0.0000000411 mg/ml ; 0.0000000001 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.4 |
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: |
A1166425[ N/A ]
1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-4-azatetracontan-40-oic acid
Reason: Derivatives