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[ CAS No. 548470-11-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 548470-11-7
Chemical Structure| 548470-11-7
Structure of 548470-11-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 548470-11-7 ]

CAS No. :548470-11-7 MDL No. :MFCD27952932
Formula : C22H24Cl2N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HJGMCDHQPXTGAV-UHFFFAOYSA-N
M.W : 451.34 Pubchem ID :1011240
Synonyms :

Calculated chemistry of [ 548470-11-7 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.36
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 116.12
TPSA : 76.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.43
Log Po/w (XLOGP3) : 4.84
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 3.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00214 mg/ml ; 0.00000475 mol/l
Class : Moderately soluble
Log S (Ali) : -6.18
Solubility : 0.000296 mg/ml ; 0.000000655 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.0000137 mg/ml ; 0.0000000304 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.32

Safety of [ 548470-11-7 ]

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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