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CAS 1262843-45-7 Calcifediol-d3 molecular structure lightbox
CAS RN: 1262843-45-7

Calcifediol-d3

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Batchno.20250406 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1262843-45-7
  • Purity/Analytical Methods: >99.0%
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1262843-45-7 / (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol

Standard CAS: 1262843-45-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1262843-45-7
Multi CAS
No
Molecular Formula
C27H44O2
Molecular Weight
403.700000
Exact Mass
403.352961
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)CCCC(C)(C)O)C)O)[2H]
InChI
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1/i1D2,12D
InChIKey
JWUBBDSIWDLEOM-CMMPNOGOSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
122.65
TPSA
40.46

LogP / Solubility

WLOGP
6.73
MLOGP
5.95
XLogP3
6.2
Consensus LogP
6.29
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
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)
-0.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301+H311 (100%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal] 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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