CAS RN: 1099687-80-5
(1S,2S)-threo-Honokitriol
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.20250104 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1099687-80-5
- Purity/Analytical Methods: >99.0%
1099687-80-5 / (1S,2S)-1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
threo-Honokitriol | (1S,2S)-1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol | (1S,2S)-1-(4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl)propane-1,2,3-triol
Basic Information
CAS
1099687-80-5
Multi CAS
Yes
Molecular Formula
C18H20O5
Molecular Weight
316.300000
Exact Mass
316.131074
SMILES
C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)[C@@H]([C@H](CO)O)O)O)O
InChI
InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1
InChIKey
LKYOLPWSGNGKSH-ROUUACIJSA-N
Synonyms
threo-Honokitriol
(1S,2S)-1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
(1S,2S)-1-(4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl)propane-1,2,3-triol
RefChem:189777
(1S,2S)-threo-Honokitriol
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
5
Molar refractivity
87.16
TPSA
101.15
LogP / Solubility
WLOGP
1.88
MLOGP
1.67
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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