CAS RN: 107389-91-3
Cleroindicin B
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260610 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS107389-91-3
- Purity/Analytical Methods: >99.0%
107389-91-3 / 4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one
Cleroindicin B | 4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one | 4-hydroxy-4-(2-hydroxyethyl)cyclohexanone
Basic Information
CAS
107389-91-3
Multi CAS
Yes
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
C1CC(CCC1=O)(CCO)O
InChI
InChI=1S/C8H14O3/c9-6-5-8(11)3-1-7(10)2-4-8/h9,11H,1-6H2
InChIKey
QLSFMYCHPVOSCD-UHFFFAOYSA-N
Synonyms
Cleroindicin B
4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one
4-hydroxy-4-(2-hydroxyethyl)cyclohexanone
Cyclohexanone,4-hydroxy-4-(2-hydroxyethyl)-
Cyclohexanone, 4-hydroxy-4-(2-hydroxyethyl)-
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.13
TPSA
57.53
LogP / Solubility
WLOGP
0.24
MLOGP
0.21
XLogP3
-0.2
Consensus LogP
0.08
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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