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[ CAS No. 725247-18-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 725247-18-7
Chemical Structure| 725247-18-7
Structure of 725247-18-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 725247-18-7 ]

CAS No. :725247-18-7 MDL No. :MFCD08277031
Formula : C23H13F9N4O3S Boiling Point : -
Linear Structure Formula :- InChI Key :HQFNFOOGGLSBBT-AWNIVKPZSA-N
M.W : 596.43 Pubchem ID :6918788
Synonyms :
Compound 12

Calculated chemistry of [ 725247-18-7 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.22
Num. rotatable bonds : 11
Num. H-bond acceptors : 15.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.87
TPSA : 125.37 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.1
Log Po/w (XLOGP3) : 6.56
Log Po/w (WLOGP) : 9.73
Log Po/w (MLOGP) : 3.42
Log Po/w (SILICOS-IT) : 7.4
Consensus Log Po/w : 6.04

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.26
Solubility : 0.0000328 mg/ml ; 0.0000000551 mol/l
Class : Poorly soluble
Log S (Ali) : -8.99
Solubility : 0.000000609 mg/ml ; 0.000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.77
Solubility : 0.00000102 mg/ml ; 0.0000000017 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.94

Safety of [ 725247-18-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:
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