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[ CAS No. 122648-99-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122648-99-1
Chemical Structure| 122648-99-1
Structure of 122648-99-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122648-99-1 ]

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Product Details of [ 122648-99-1 ]

CAS No. :122648-99-1 MDL No. :MFCD00028944
Formula : C34H22 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VIZUPBYFLORCRA-UHFFFAOYSA-N
M.W : 430.54 Pubchem ID :21881242
Synonyms :
UV :375, 395 nm (in THF)
FL :425 nm (in THF) Materials Type :Host

Calculated chemistry of [ 122648-99-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 34
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 147.34
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.55
Log Po/w (XLOGP3) : 10.96
Log Po/w (WLOGP) : 9.63
Log Po/w (MLOGP) : 8.66
Log Po/w (SILICOS-IT) : 9.13
Consensus Log Po/w : 8.59

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -10.02
Solubility : 0.0000000409 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (Ali) : -10.92
Solubility : 0.0000000051 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -14.03
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.39

Safety of [ 122648-99-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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