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[ CAS No. 285986-88-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 285986-88-1
Chemical Structure| 285986-88-1
Structure of 285986-88-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 285986-88-1 ]

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Product Details of [ 285986-88-1 ]

CAS No. :285986-88-1 MDL No. :MFCD01566719
Formula : C18H13ClF6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DSMXVSGJIDFLKP-UHFFFAOYSA-N
M.W : 454.75 Pubchem ID :2726015
Synonyms :

Calculated chemistry of [ 285986-88-1 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 94.18
TPSA : 67.43 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 : Yes
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 4.95
Log Po/w (WLOGP) : 7.18
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 4.73
Consensus Log Po/w : 4.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.48
Solubility : 0.00151 mg/ml ; 0.00000331 mol/l
Class : Moderately soluble
Log S (Ali) : -6.1
Solubility : 0.000358 mg/ml ; 0.000000787 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.35
Solubility : 0.0000203 mg/ml ; 0.0000000446 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.3

Safety of [ 285986-88-1 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:
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