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CAS 1217448-46-8 Doxercalciferol-D3 molecular structure lightbox
CAS RN: 1217448-46-8

Doxercalciferol-D3

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217448-46-8
  • Purity/Analytical Methods: >99.0%
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1217448-46-8 / (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol

Standard CAS: 1217448-46-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217448-46-8
Multi CAS
No
Molecular Formula
C28H44O
Molecular Weight
399.700000
Exact Mass
399.358046
SMILES
[2H]C(=C/1CC[C@@H](C\C1=C(\[2H])/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)C=C[C@H](C)C(C)C)C)O)[2H]
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1/i4D2,13D
InChIKey
MECHNRXZTMCUDQ-OQGZBSKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
125.64
TPSA
20.23

LogP / Solubility

WLOGP
7.64
MLOGP
6.75
XLogP3
7.4
Consensus LogP
7.26
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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