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[ CAS No. 102130-43-8 ] {[proInfo.proName]}

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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| 102130-43-8
Chemical Structure| 102130-43-8
Structure of 102130-43-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102130-43-8 ]

CAS No. :102130-43-8 MDL No. :MFCD00078810
Formula : C30H44K2O16S2 Boiling Point : -
Linear Structure Formula :- InChI Key :IUCNQFHEWLYECJ-VCQILIGCSA-L
M.W : 802.99 Pubchem ID :12299879
Synonyms :
Atractyloside (potassium salt);ATR potassium salt;Atractyloside Potassium

Calculated chemistry of [ 102130-43-8 ]

Physicochemical Properties

Num. heavy atoms : 50
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.87
Num. rotatable bonds : 12
Num. H-bond acceptors : 16.0
Num. H-bond donors : 3.0
Molar Refractivity : 161.76
TPSA : 272.14 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : -17.4
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : -1.6
Consensus Log Po/w : -3.03

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.0138 mg/ml ; 0.0000172 mol/l
Class : Moderately soluble
Log S (Ali) : -6.48
Solubility : 0.000266 mg/ml ; 0.000000331 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -0.64
Solubility : 182.0 mg/ml ; 0.227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 8.46

Safety of [ 102130-43-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 102130-43-8 ]

Alkenes

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Related Parent Nucleus of
[ 102130-43-8 ]

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