CAS RN: 5273-91-6
1-Allyl-2,3,5-trimethoxy-benzene
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINA927319
5273-91-6 / 1,2,5-trimethoxy-3-prop-2-enylbenzene
Basic Information
CAS
5273-91-6
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)8-11(14-3)12(9)15-4/h5,7-8H,1,6H2,2-4H3
InChIKey
PVKIMIQBQMFUFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
60
TPSA
27.69
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.9
Consensus LogP
2.5
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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