CAS RN: 113963-37-4
Andrographidine A
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS113963-37-4
- Purity/Analytical Methods: >99.0%
113963-37-4 / (2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Basic Information
CAS
113963-37-4
Multi CAS
Yes
Molecular Formula
C23H26O10
Molecular Weight
462.400000
Exact Mass
462.152597
SMILES
COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
InChIKey
HTJQSWAVTHDBPX-PHKHNSMASA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
4
Molar refractivity
112.7
TPSA
144.14
LogP / Solubility
WLOGP
0.59
MLOGP
0.55
XLogP3
0.7
Consensus LogP
0.61
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-5.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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![CAS 113967-71-8 7-AMINO-2-(METHYLSULFANYL)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113967-71-8.gif)
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