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[ CAS No. 1191064-81-9 ] {[proInfo.proName]}

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Chemical Structure| 1191064-81-9
Chemical Structure| 1191064-81-9
Structure of 1191064-81-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1191064-81-9 ]

CAS No. :1191064-81-9 MDL No. :MFCD28385470
Formula : C36H53NO13 Boiling Point : -
Linear Structure Formula :- InChI Key :NEESTRVILHNOJT-UHFFFAOYSA-N
M.W : 707.80 Pubchem ID :91757822
Synonyms :
Chemical Name :1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22,25,28,31-decaoxa-4-azatetratriacontan-34-oic acid

Calculated chemistry of [ 1191064-81-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 50
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.61
Num. rotatable bonds : 34
Num. H-bond acceptors : 13.0
Num. H-bond donors : 2.0
Molar Refractivity : 181.46
TPSA : 158.7 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) : -9.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 7.1
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : -1.0
Log Po/w (SILICOS-IT) : 6.22
Consensus Log Po/w : 3.34

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.819 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -4.16
Solubility : 0.0489 mg/ml ; 0.0000691 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.78
Solubility : 0.000000117 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.65

Safety of [ 1191064-81-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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[ 1191064-81-9 ]

Chemical Structure| N/A

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