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[ CAS No. 574739-36-9 ] {[proInfo.proName]}

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Chemical Structure| 574739-36-9
Chemical Structure| 574739-36-9
Structure of 574739-36-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 574739-36-9 ]

CAS No. :574739-36-9 MDL No. :MFCD01861296
Formula : C24H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJBPFSBDUVNICK-QFIPXVFZSA-N
M.W : 387.43 Pubchem ID :45934237
Synonyms :

Calculated chemistry of [ 574739-36-9 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.75
TPSA : 66.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.95
Log Po/w (XLOGP3) : 4.53
Log Po/w (WLOGP) : 4.37
Log Po/w (MLOGP) : 3.42
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 3.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.09
Solubility : 0.00313 mg/ml ; 0.00000807 mol/l
Class : Moderately soluble
Log S (Ali) : -5.66
Solubility : 0.000856 mg/ml ; 0.00000221 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.64
Solubility : 0.0000877 mg/ml ; 0.000000226 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.9

Safety of [ 574739-36-9 ]

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