CAS RN: 129280-37-1
Gancaonin J
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.20260318 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS129280-37-1
- Purity/Analytical Methods: >99.0%
129280-37-1 / 1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Basic Information
CAS
129280-37-1
Multi CAS
No
Molecular Formula
C25H30O4
Molecular Weight
394.500000
Exact Mass
394.214409
SMILES
CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C(=O)CCC2=CC=C(C=C2)O)C
InChI
InChI=1S/C25H30O4/c1-16(2)5-10-19-15-22(25(29)21(24(19)28)13-6-17(3)4)23(27)14-9-18-7-11-20(26)12-8-18/h5-8,11-12,15,26,28-29H,9-10,13-14H2,1-4H3
InChIKey
DTKWEYKKOWIPTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
116.8
TPSA
77.76
LogP / Solubility
WLOGP
5.64
MLOGP
4.98
XLogP3
6.8
Consensus LogP
5.81
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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