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[ CAS No. 69876-37-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69876-37-5
Chemical Structure| 69876-37-5
Structure of 69876-37-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69876-37-5 ]

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Product Details of [ 69876-37-5 ]

CAS No. :69876-37-5 MDL No. :MFCD00191163
Formula : C26H24N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UHYCVEDLXBEKPC-DEOSSOPVSA-N
M.W : 428.48 Pubchem ID :14102143
Synonyms :

Calculated chemistry of [ 69876-37-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.15
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 122.03
TPSA : 80.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.76
Log Po/w (XLOGP3) : 4.79
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 5.0
Consensus Log Po/w : 4.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.27
Solubility : 0.00228 mg/ml ; 0.00000532 mol/l
Class : Moderately soluble
Log S (Ali) : -6.21
Solubility : 0.000264 mg/ml ; 0.000000616 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.91
Solubility : 0.000000532 mg/ml ; 0.0000000012 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.72

Safety of [ 69876-37-5 ]

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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