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[ CAS No. 437655-96-4 ] {[proInfo.proName]}

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Chemical Structure| 437655-96-4
Chemical Structure| 437655-96-4
Structure of 437655-96-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 437655-96-4 ]

CAS No. :437655-96-4 MDL No. :MFCD26142983
Formula : C29H39NO10 Boiling Point : -
Linear Structure Formula :- InChI Key :HANLHKUCDRJGKX-UHFFFAOYSA-N
M.W : 561.62 Pubchem ID :57884363
Synonyms :
Chemical Name :1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22-heptaoxa-4-azatetracosan-24-oic acid

Calculated chemistry of [ 437655-96-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.52
Num. rotatable bonds : 24
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 144.56
TPSA : 131.01 ?2

Pharmacokinetics

GI absorption : High
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) : -8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.11
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 4.55
Consensus Log Po/w : 2.82

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.472 mg/ml ; 0.000841 mol/l
Class : Soluble
Log S (Ali) : -4.14
Solubility : 0.0408 mg/ml ; 0.0000726 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.93
Solubility : 0.00000663 mg/ml ; 0.0000000118 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.03

Safety of [ 437655-96-4 ]

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:
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