CAS RN: 1219798-48-7
Hexestrol-d6 (hexane-2,2,3,4,5,5-d6) (meso)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250208 | 1ml | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1219798-48-7
- Purity/Analytical Methods: >99.0%
1219798-48-7 / 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
Basic Information
CAS
1219798-48-7
Multi CAS
No
Molecular Formula
C18H22O2
Molecular Weight
276.400000
Exact Mass
276.199640
SMILES
[2H]C([2H])(C)C([2H])(C1=CC=C(C=C1)O)C([2H])(C2=CC=C(C=C2)O)C([2H])([2H])C
InChI
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+/i3D2,4D2,17D,18D
InChIKey
PBBGSZCBWVPOOL-ZPGLNTSGSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
82.28
TPSA
40.46
LogP / Solubility
WLOGP
4.79
MLOGP
4.22
XLogP3
5.2
Consensus LogP
4.74
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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