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[ CAS No. 85857-16-5 ] {[proInfo.proName]}

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Chemical Structure| 85857-16-5
Chemical Structure| 85857-16-5
Structure of 85857-16-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85857-16-5 ]

CAS No. :85857-16-5 MDL No. :MFCD00153261
Formula : C11H13F13O3Si Boiling Point : -
Linear Structure Formula :- InChI Key :BVQYIDJXNYHKRK-UHFFFAOYSA-N
M.W : 468.28 Pubchem ID :2776334
Synonyms :

Calculated chemistry of [ 85857-16-5 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 11
Num. H-bond acceptors : 16.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.0
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.99
Log Po/w (XLOGP3) : 5.48
Log Po/w (WLOGP) : 10.46
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 5.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.47
Solubility : 0.00159 mg/ml ; 0.00000339 mol/l
Class : Moderately soluble
Log S (Ali) : -5.82
Solubility : 0.00071 mg/ml ; 0.00000152 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00518 mg/ml ; 0.0000111 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.25

Safety of [ 85857-16-5 ]

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