CAS RN: 78804-17-8
(-)-ZEYLENOL
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250516 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS78804-17-8
- Purity/Analytical Methods: >99.0%
78804-17-8 / [(1R,2S,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate
Basic Information
CAS
78804-17-8
Multi CAS
Yes
Molecular Formula
C21H20O7
Molecular Weight
384.400000
Exact Mass
384.120903
InChI
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1
InChIKey
AWCUZBLYCWUTRL-OEMYIYORSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
98.47
TPSA
113.29
LogP / Solubility
WLOGP
1.09
MLOGP
0.98
XLogP3
1.5
Consensus LogP
1.19
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
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
4.5
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