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[ CAS No. 717906-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 717906-29-1
Chemical Structure| 717906-29-1
Structure of 717906-29-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 717906-29-1 ]

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Product Details of [ 717906-29-1 ]

CAS No. :717906-29-1 MDL No. :MFCD16038300
Formula : C22H21F3N6O3S Boiling Point : -
Linear Structure Formula :- InChI Key :POJZIZBONPAWIV-UHFFFAOYSA-N
M.W : 506.50 Pubchem ID :11598628
Synonyms :

Calculated chemistry of [ 717906-29-1 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.23
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 128.83
TPSA : 124.7 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 5.06
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 2.9

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.0134 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble
Log S (Ali) : -5.04
Solubility : 0.00457 mg/ml ; 0.00000903 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.42
Solubility : 0.00000191 mg/ml ; 0.0000000038 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.48

Safety of [ 717906-29-1 ]

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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