CAS RN: 144881-19-6
Junipediol B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251121 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS144881-19-6
- Purity/Analytical Methods: >99.0%
144881-19-6 / 2-(1,3-benzodioxol-5-yl)propane-1,3-diol
Basic Information
CAS
144881-19-6
Multi CAS
No
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
SMILES
C1OC2=C(O1)C=C(C=C2)C(CO)CO
InChI
InChI=1S/C10H12O4/c11-4-8(5-12)7-1-2-9-10(3-7)14-6-13-9/h1-3,8,11-12H,4-6H2
InChIKey
CKDSCAKQBRZWHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.48
TPSA
58.92
LogP / Solubility
WLOGP
0.48
MLOGP
0.43
XLogP3
0.6
Consensus LogP
0.5
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.57
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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