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[ CAS No. 1294481-79-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1294481-79-0
Chemical Structure| 1294481-79-0
Structure of 1294481-79-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1294481-79-0 ]

CAS No. :1294481-79-0 MDL No. :MFCD21608624
Formula : C20H15Cl2FO6 Boiling Point : -
Linear Structure Formula :- InChI Key :CTNZBYHJBWVNHD-JXXFODFXSA-N
M.W : 441.23 Pubchem ID :53304767
Synonyms :

Calculated chemistry of [ 1294481-79-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 101.84
TPSA : 78.9 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.62
Log Po/w (XLOGP3) : 4.97
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.92
Log Po/w (SILICOS-IT) : 4.65
Consensus Log Po/w : 4.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.55
Solubility : 0.00124 mg/ml ; 0.00000281 mol/l
Class : Moderately soluble
Log S (Ali) : -6.37
Solubility : 0.00019 mg/ml ; 0.000000431 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.0000792 mg/ml ; 0.000000179 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.95

Safety of [ 1294481-79-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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