CAS RN: 119262-68-9
scutellarin Methylester
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: starshine_CAS119262-68-9
- Purity/Analytical Methods: >99.0%
119262-68-9 / methyl (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SCHEMBL18437915 | SB44204
Basic Information
CAS
119262-68-9
Multi CAS
Yes
Molecular Formula
C22H20O12
Molecular Weight
476.400000
Exact Mass
476.095476
SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3/t17-,18-,19+,20-,22+/m0/s1
InChIKey
LNIVUWPCHRNJLG-SXFAUFNYSA-N
Synonyms
SCHEMBL18437915
SB44204
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
6
Molar refractivity
112.24
TPSA
196.35
LogP / Solubility
WLOGP
-0.06
MLOGP
-0.02
XLogP3
1.1
Consensus LogP
0.34
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.67
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
Customers Also Viewed
-
![CAS 119270-27-8 7-AMINO-3-CYANOPYRAZOLO[1,5-A]PYRIMIDIN-6-YL CYANIDE molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
7-AMINO-3-CYANOPYRAZOLO[1,5-A]PYRIMIDIN-6-YL CYANIDE
- CAS RN: 119270-27-8
- Product Code: SSC-019776
-
-
4-(5-AMINOPYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- CAS RN: 119285-07-3
- Product Code: SSC-019813
-
10-PROPOXY-DECANOIC ACID
- CAS RN: 119290-12-9
- Product Code: starshine_CAS119290-12-9
- Purity/Analytical method: >99.0%
-
-
5-CHLORO-4-HYDROXYCATECHOL
- CAS RN: 119290-91-4
- Product Code: starshine_CAS119290-91-4
- Purity/Analytical method: >99.0%
![CAS 119270-27-8 7-AMINO-3-CYANOPYRAZOLO[1,5-A]PYRIMIDIN-6-YL CYANIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1248023.gif)
