Calcipotriol
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Calcipotriol
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CAS No:
112965-21-6
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Formula:
C27H40O3
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Chemical Name:
Calcipotriol
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Synonyms:
1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-;9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol,24-cyclopropyl-,(1α,3β,5Z,7E,22E,24S)-;(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol;MC 903;Calcipotriol;Dovonex;Daivonex;Calcipotriene;Calciptriol;Psorcutan;PRI 2201;112828-00-9
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CAS No:
Description
White Crystalline SolidCalcipotriol is a topical vitaminD3 derivative effective in the treatment of psoriasis vulgaris. The drug acts by binding to vitamin D3 receptors in the skin keratinocytes, producing an elevation in cell differentiation and a reduction in cell proliferation. Although its efficacy is comparable to calcitriol, calcipotriol exhibits at least 100 times less effect on calcium metabolism in rats.
Characteristics
60.69000
5.43
white crystalline solid
1.12±0.1 g/cm3(Predicted)
166-168 °C
582.0±50.0 °C(Predicted)
250.6±24.7 °C
1.580
DMSO: soluble15mg/mL, clear
Desiccate at -20°C
5.74E-16mmHg at 25°C
Safety Information
UN 2811 6.1 / PGIII
3
36/37/38
26
Xi
|Danger|H300 (75%): Fatal if swallowed [Danger Acute toxicity, oral]|P201, P260, P261, P262, P263, P264, P270, P271, P280, P284, P301+P310, P302+P350, P302+P352, P304+P340, P305+P351+P338, P308+P313, P310, P312, P314, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]|P260, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P310, P312, P314, P320, P321, P322, P330, P361, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Calcipotriol Use and Manufacturing
A labelled antipsoriatic. A vitamin D3 analogue with low calcemic activity.
Computed Properties
Molecular Weight:412.6
XLogP3:4.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:412.29774513
Monoisotopic Mass:412.29774513
Topological Polar Surface Area:60.7
Heavy Atom Count:30
Complexity:743
Undefined Atom Stereocenter Count:7
Undefined Bond Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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