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[ CAS No. 65181-78-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65181-78-4
Chemical Structure| 65181-78-4
Structure of 65181-78-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 65181-78-4 ]

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Product Details of [ 65181-78-4 ]

CAS No. :65181-78-4 MDL No. :MFCD00144965
Formula : C38H32N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OGGKVJMNFFSDEV-UHFFFAOYSA-N
M.W : 516.67 Pubchem ID :103315
Synonyms :
UV :352 nm (in THF)
FL :398 nm (in THF) Materials Type :HTM

Calculated chemistry of [ 65181-78-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 36
Fraction Csp3 : 0.05
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 171.18
TPSA : 6.48 ?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) : -1.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.94
Log Po/w (XLOGP3) : 10.75
Log Po/w (WLOGP) : 10.91
Log Po/w (MLOGP) : 8.14
Log Po/w (SILICOS-IT) : 8.05
Consensus Log Po/w : 8.76

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.02
Solubility : 0.0000000494 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (Ali) : -10.84
Solubility : 0.0000000074 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -14.23
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.45

Safety of [ 65181-78-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H351-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65181-78-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 65181-78-4 ]
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