![CAS 380173-90-0 5-[(4-allyl-2-methoxyphenoxy)methyl]-2-furoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/380173-90-0.gif)
CAS RN: 380173-90-0
5-[(4-allyl-2-methoxyphenoxy)methyl]-2-furoic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS380173-90-0
- Purity/Analytical Methods: >99.0%
380173-90-0 / 5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]furan-2-carboxylic acid
Basic Information
CAS
380173-90-0
Multi CAS
No
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
InChI
InChI=1S/C16H16O5/c1-3-4-11-5-7-13(15(9-11)19-2)20-10-12-6-8-14(21-12)16(17)18/h3,5-9H,1,4,10H2,2H3,(H,17,18)
InChIKey
NYGXLNNKIZBLJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.89
TPSA
68.9
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
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
2.5
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