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[ CAS No. 455330-37-7 ] {[proInfo.proName]}

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Chemical Structure| 455330-37-7
Chemical Structure| 455330-37-7
Structure of 455330-37-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 455330-37-7 ]

CAS No. :455330-37-7 MDL No. :MFCD20259651
Formula : C32H14BF24NaO Boiling Point : -
Linear Structure Formula :- InChI Key :HWQYENOITDMKQG-UHFFFAOYSA-N
M.W : 904.22 Pubchem ID :91658999
Synonyms :

Calculated chemistry of [ 455330-37-7 ]

Physicochemical Properties

Num. heavy atoms : 59
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.25
Num. rotatable bonds : 12
Num. H-bond acceptors : 25.0
Num. H-bond donors : 1.0
Molar Refractivity : 153.12
TPSA : 9.23 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 : No
Log Kp (skin permeation) : -2.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 13.7
Log Po/w (WLOGP) : 20.37
Log Po/w (MLOGP) : 9.95
Log Po/w (SILICOS-IT) : 13.7
Consensus Log Po/w : 11.54

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -13.59
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -13.96
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -16.38
Solubility : 0.0 mg/ml ; 4.17e-17 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.71

Safety of [ 455330-37-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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