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[ CAS No. 128107-47-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 128107-47-1
Chemical Structure| 128107-47-1
Structure of 128107-47-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 128107-47-1 ]

CAS No. :128107-47-1 MDL No. :MFCD00077071
Formula : C22H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :REITVGIIZHFVGU-LJQANCHMSA-N
M.W : 383.44 Pubchem ID :7004204
Synonyms :

Calculated chemistry of [ 128107-47-1 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.36
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.39
TPSA : 88.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 4.0
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 3.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.0106 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble
Log S (Ali) : -5.61
Solubility : 0.000943 mg/ml ; 0.00000246 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.33
Solubility : 0.00178 mg/ml ; 0.00000465 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.51

Safety of [ 128107-47-1 ]

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

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