CAS RN: 80453-44-7
PadMatin
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: starshine_CAS80453-44-7
- Purity/Analytical Methods: >99.0%
80453-44-7 / 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
Basic Information
CAS
80453-44-7
Multi CAS
Yes
Molecular Formula
C16H14O7
Molecular Weight
318.280000
Exact Mass
318.073953
InChI
InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3
InChIKey
MRPJBTFHICBFNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
78.14
TPSA
116.45
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
1.8
Consensus LogP
1.54
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
Customers Also Viewed
-
paeoniflorigenone
- CAS RN: 80454-42-8
- Product Code: starshine_CAS80454-42-8
- Purity/Analytical method: >99.0%
-
PHI, PORCINE
- CAS RN: 80458-29-3
- Product Code: starshine_CAS80458-29-3
- Purity/Analytical method: >99.0%
-
-
β-D-Glucopyranoside, (2E)-3-(4-hydroxyphenyl)-2-propen-1-yl O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→3)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
- CAS RN: 80458-55-5
- Product Code: starshine_CAS80458-55-5
- Purity/Analytical method: >99.0%
-
Ethanone, 2,2-difluoro-1-(2-pyridinyl)- (9CI)
- CAS RN: 80459-00-3
- Product Code: SSC-189290
-
![CAS 80458-55-5 β-D-Glucopyranoside, (2E)-3-(4-hydroxyphenyl)-2-propen-1-yl O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→3)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80458-55-5.gif)
