CAS RN: 17303-67-2
goniothalamin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260425 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS17303-67-2
- Purity/Analytical Methods: >99.0%
17303-67-2 / (2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
Basic Information
CAS
17303-67-2
Multi CAS
No
Molecular Formula
C13H12O2
Molecular Weight
200.230000
Exact Mass
200.083730
SMILES
C1C=CC(=O)O[C@H]1/C=C/C2=CC=CC=C2
InChI
InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1
InChIKey
RLGHFVLWYYVMQZ-BZYZDCJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.11
TPSA
26.3
LogP / Solubility
WLOGP
2.57
MLOGP
2.26
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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