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CAS 29261-12-9 25 26-DIHYDROXYVITAMIN D3* molecular structure lightbox
CAS RN: 29261-12-9

25 26-DIHYDROXYVITAMIN D3*

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS29261-12-9
  • Purity/Analytical Methods: >99.0%
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29261-12-9 / 6-[4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol

Standard CAS: 29261-12-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29261-12-9
Multi CAS
Yes
Molecular Formula
C27H44O3
Molecular Weight
416.600000
Exact Mass
416.329045
InChI
InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3
InChIKey
QOWCBCXATJITSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
124.06
TPSA
60.69

LogP / Solubility

WLOGP
5.71
MLOGP
5.05
XLogP3
5.1
Consensus LogP
5.29
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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)
-1.21

Drug-likeness / Medicinal Chemistry

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

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