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[ CAS No. 1101854-58-3 ] {[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| 1101854-58-3
Chemical Structure| 1101854-58-3
Structure of 1101854-58-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1101854-58-3 ]

CAS No. :1101854-58-3 MDL No. :
Formula : C27H24N2O9 Boiling Point : -
Linear Structure Formula :- InChI Key :SEGYOKHGGFKMCX-UHFFFAOYSA-N
M.W : 520.49 Pubchem ID :25021165
Synonyms :
Chemical Name :4-Nitrophenyl 4-(bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate

Calculated chemistry of [ 1101854-58-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 138.03
TPSA : 132.51 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.59
Log Po/w (XLOGP3) : 4.21
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 3.04

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -5.61
Solubility : 0.00128 mg/ml ; 0.00000247 mol/l
Class : Moderately soluble
Log S (Ali) : -6.7
Solubility : 0.000103 mg/ml ; 0.000000198 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.77
Solubility : 0.000882 mg/ml ; 0.00000169 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.64

Safety of [ 1101854-58-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:
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