CAS RN: 54573-75-0
Doxercalciferol
Product Availability
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10 package records7 with current stock4 grade groups
- Product code: ICTD5526
- Purity/Analytical Methods: >98.0%(HPLC)
54573-75-0 / 5-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Basic Information
CAS
54573-75-0
Multi CAS
Yes
Molecular Formula
C28H44O2
Molecular Weight
412.600000
Exact Mass
412.334131
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3
InChIKey
HKXBNHCUPKIYDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
127.03
TPSA
40.46
LogP / Solubility
WLOGP
6.61
MLOGP
5.84
XLogP3
6.3
Consensus LogP
6.25
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
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)
-0.54
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
6
