CAS RN: 18777-73-6
Sieboldin
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS18777-73-6
- Purity/Analytical Methods: >99.0%
18777-73-6 / 3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
Basic Information
CAS
18777-73-6
Multi CAS
No
Molecular Formula
C21H24O11
Molecular Weight
452.400000
Exact Mass
452.131862
SMILES
C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1,3,5-7,16,18-23,25-30H,2,4,8H2
InChIKey
XJHMLSKQZFKMLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
8
Molar refractivity
106.59
TPSA
197.37
LogP / Solubility
WLOGP
-0.5
MLOGP
-0.41
XLogP3
0.5
Consensus LogP
-0.14
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-5.83
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
LUTETIUM ACETATE
- CAS RN: 18779-08-3
- Product Code: starshine_CAS18779-08-3
- Purity/Analytical method: >99.0%
-
-
Pyridomycin
- CAS RN: 18791-21-4
- Product Code: starshine_CAS18791-21-4
- Purity/Analytical method: >99.0%
-
-
-
