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[ CAS No. 54573-75-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 54573-75-0
Chemical Structure| 54573-75-0
Structure of 54573-75-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 54573-75-0 ]

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Product Details of [ 54573-75-0 ]

CAS No. :54573-75-0 MDL No. :MFCD00871065
Formula : C28H44O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 412.65 Pubchem ID :-
Synonyms :
1.alpha.-Hydroxyvitamin D2;1-hydroxy Vitamin D2;Doxercalciferol. 1-hydroxy Vitamin D2;TSA 840;1-Hydroxyergocalciferol;Hectorol;1α-hydroxyvitamin D2
Chemical Name :(1R,3S,Z)-5-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

Calculated chemistry of [ 54573-75-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 130.54
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.78
Log Po/w (XLOGP3) : 6.31
Log Po/w (WLOGP) : 6.61
Log Po/w (MLOGP) : 5.31
Log Po/w (SILICOS-IT) : 6.62
Consensus Log Po/w : 5.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.04
Solubility : 0.000373 mg/ml ; 0.000000904 mol/l
Class : Poorly soluble
Log S (Ali) : -6.95
Solubility : 0.0000464 mg/ml ; 0.000000113 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.0134 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.42

Safety of [ 54573-75-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P301+P310 UN#:2811
Hazard Statements:H300 Packing Group:Ⅲ
GHS Pictogram:
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