CAS RN: 164661-12-5
4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251203 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS164661-12-5
- Purity/Analytical Methods: >99.0%
164661-12-5 / 4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
Basic Information
CAS
164661-12-5
Multi CAS
No
Molecular Formula
C12H16O4
Molecular Weight
224.250000
Exact Mass
224.104859
SMILES
COC1=C(C=C(C=C1)C=CC(CO)O)OC
InChI
InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/b5-3+
InChIKey
LFOKKKFXPSWWMO-HWKANZROSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.67
TPSA
58.92
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
0.6
Consensus LogP
0.87
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-3.33
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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