CAS RN: 163217-09-2
INECALCITOL
Product Availability
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6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260130 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS163217-09-2
- Purity/Analytical Methods: >99.0%
163217-09-2 / trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Basic Information
CAS
163217-09-2
Multi CAS
No
Molecular Formula
C26H40O3
Molecular Weight
400.600000
Exact Mass
400.297745
SMILES
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1
InChIKey
HHGRMHMXKPQNGF-WNSNRMDMSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
118.06
TPSA
60.69
LogP / Solubility
WLOGP
4.76
MLOGP
4.21
XLogP3
4.4
Consensus LogP
4.46
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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