CAS RN: 5026-12-0
2′-Hydroxy-2,4,4-triMethylflavan
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS5026-12-0
- Purity/Analytical Methods: >99.0%
5026-12-0 / 2-(2,4,4-trimethyl-3H-chromen-2-yl)phenol
Basic Information
CAS
5026-12-0
Multi CAS
No
Molecular Formula
C18H20O2
Molecular Weight
268.300000
Exact Mass
268.146330
InChI
InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-4-6-10-15(13)19)20-16-11-7-5-9-14(16)17/h4-11,19H,12H2,1-3H3
InChIKey
DCXUDDFJZAJGAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.17
TPSA
29.46
LogP / Solubility
WLOGP
4.37
MLOGP
3.85
XLogP3
4.5
Consensus LogP
4.24
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
-
Phloracetophenone 4′-O-glucoside
- CAS RN: 5027-30-5
- Product Code: starshine_CAS5027-30-5
- Purity/Analytical method: >99.0%
-
-
oleuropeic acid
- CAS RN: 5027-76-9
- Product Code: starshine_CAS5027-76-9
- Purity/Analytical method: >99.0%
