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[ CAS No. 84624-28-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84624-28-2
Chemical Structure| 84624-28-2
Structure of 84624-28-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84624-28-2 ]

CAS No. :84624-28-2 MDL No. :MFCD00038365
Formula : C21H24N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RAQBUPMYCNRBCQ-IBGZPJMESA-N
M.W : 368.43 Pubchem ID :7010541
Synonyms :

Calculated chemistry of [ 84624-28-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 102.3
TPSA : 101.65 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 2.71 mg/ml ; 0.00736 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 2.09 mg/ml ; 0.00567 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.73
Solubility : 0.000684 mg/ml ; 0.00000186 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.86

Safety of [ 84624-28-2 ]

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