CAS RN: 29228-15-7
(1S,6α)-1-(Benzoyloxy)methyl-6-chloro-4-cyclohexene-1β,2β,3α-triol 3-benzoate
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.20260302 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS29228-15-7
- Purity/Analytical Methods: >99.0%
29228-15-7 / (5-benzoyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl)methyl benzoate
Basic Information
CAS
29228-15-7
Multi CAS
Yes
Molecular Formula
C21H19CLO6
Molecular Weight
402.800000
Exact Mass
402.087016
InChI
InChI=1S/C21H19ClO6/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/h1-12,16-18,23,26H,13H2
InChIKey
OZXFMXVSIMKHPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
102.11
TPSA
93.06
LogP / Solubility
WLOGP
2.34
MLOGP
2.08
XLogP3
2.8
Consensus LogP
2.41
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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)
-3.52
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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