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[ CAS No. 22830-45-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22830-45-1
Chemical Structure| 22830-45-1
Structure of 22830-45-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22830-45-1 ]

CAS No. :22830-45-1 MDL No. :MFCD00150872
Formula : C12H24FeO15 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 464.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 22830-45-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 10
Num. H-bond acceptors : 15.0
Num. H-bond donors : 11.0
Molar Refractivity : 76.24
TPSA : 291.79 ?2

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) : -14.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : -49.43
Log Po/w (XLOGP3) : -7.21
Log Po/w (WLOGP) : -9.72
Log Po/w (MLOGP) : -6.4
Log Po/w (SILICOS-IT) : -2.26
Consensus Log Po/w : -15.0

Druglikeness

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

Water Solubility

Log S (ESOL) : 2.48
Solubility : 142000.0 mg/ml ; 305.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.8
Solubility : 29500.0 mg/ml ; 63.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 3.02
Solubility : 483000.0 mg/ml ; 1040.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.7

Safety of [ 22830-45-1 ]

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