CAS RN: 2174-59-6
5-DEMETHYLNOBILETIN
Product Availability
Choose a grade to view its available package options.
11 package records9 with current stock4 grade groups
- Product code: starshine_CAS2174-59-6
- Purity/Analytical Methods: >99.0%
2174-59-6 / 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
Basic Information
CAS
2174-59-6
Multi CAS
No
Molecular Formula
C20H20O8
Molecular Weight
388.400000
Exact Mass
388.115818
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
InChI
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3
InChIKey
DOFJNFPSMUCECH-UHFFFAOYSA-N
Physical Properties
Melting Point
145 - 146 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
102.34
TPSA
96.59
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
(E)-2-(3-Methoxyprop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 217459-68-2
- Product Code: SSC-105029
-
N-PROPYLMALEIMIDE
- CAS RN: 21746-40-7
- Product Code: starshine_CAS21746-40-7
- Purity/Analytical method: >99.0%
-
1-Hydroxy-2-oxopomolic acid
- CAS RN: 217466-37-0
- Product Code: starshine_CAS217466-37-0
- Purity/Analytical method: >99.0%
-
-
Sapienic acid sodium
- CAS RN: 217477-25-3
- Product Code: starshine_CAS217477-25-3
- Purity/Analytical method: >99.0%
-
