CAS RN: 18463-25-7
Nigracin
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS18463-25-7
- Purity/Analytical Methods: >99.0%
18463-25-7 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
Basic Information
CAS
18463-25-7
Multi CAS
No
Molecular Formula
C20H22O9
Molecular Weight
406.400000
Exact Mass
406.126382
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)CO)O)O)O
InChI
InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
InChIKey
FLROYCKIIJCTDY-BFMVXSJESA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
5
Molar refractivity
98.06
TPSA
145.91
LogP / Solubility
WLOGP
-0.07
MLOGP
-0.04
XLogP3
0.1
Consensus LogP
0.0000
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-5.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
-
4,6-O-Ethylidene-D-glucopyranose
- CAS RN: 18465-50-4
- Product Code: starshine_CAS18465-50-4
- Purity/Analytical method: >99.0%
-
2-C-Methyl-D-erythrono-1,4-lactone
- CAS RN: 18465-71-9
- Product Code: starshine_CAS18465-71-9
- Purity/Analytical method: >99.0%
-
PELARGONIDIN-3-GLUCOSIDE CHLORIDE
- CAS RN: 18466-51-8
- Product Code: starshine_CAS18466-51-8
- Purity/Analytical method: >99.0%
-
-
