CAS RN: 165197-71-7
Cleroindicin E
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260204 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS165197-71-7
- Purity/Analytical Methods: >99.0%
165197-71-7 / (3aS,6S,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol
Basic Information
CAS
165197-71-7
Multi CAS
No
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
C1C[C@@]2(CCO[C@@H]2C[C@H]1O)O
InChI
InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7+,8-/m1/s1
InChIKey
BMCMOTVWVYIGFM-GJMOJQLCSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.16
TPSA
49.69
LogP / Solubility
WLOGP
0.05
MLOGP
0.04
XLogP3
-0.3
Consensus LogP
-0.07
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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