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[ CAS No. 3648-21-3 ] {[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| 3648-21-3
Chemical Structure| 3648-21-3
Structure of 3648-21-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3648-21-3 ]

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Product Citations

Product Details of [ 3648-21-3 ]

CAS No. :3648-21-3 MDL No. :MFCD00043680
Formula : C22H34O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JQCXWCOOWVGKMT-UHFFFAOYSA-N
M.W : 362.50 Pubchem ID :19284
Synonyms :

Calculated chemistry of [ 3648-21-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.64
Num. rotatable bonds : 16
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 106.69
TPSA : 52.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.02
Log Po/w (XLOGP3) : 5.8
Log Po/w (WLOGP) : 5.94
Log Po/w (MLOGP) : 4.81
Log Po/w (SILICOS-IT) : 6.47
Consensus Log Po/w : 5.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.86
Solubility : 0.00505 mg/ml ; 0.0000139 mol/l
Class : Moderately soluble
Log S (Ali) : -6.67
Solubility : 0.0000767 mg/ml ; 0.000000212 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.36
Solubility : 0.0000159 mg/ml ; 0.0000000438 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.17

Safety of [ 3648-21-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P281-P305+P351+P338 UN#:2810
Hazard Statements:H315-H319-H335-H360 Packing Group:
GHS Pictogram:
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