CAS RN: 85532-77-0
safflor yellow (A)
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS85532-77-0
- Purity/Analytical Methods: >99.0%
85532-77-0 / 3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
Basic Information
CAS
85532-77-0
Multi CAS
Yes
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
InChI
InChI=1S/C27H30O15/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/t12?,13-,16-,17?,19+,20?,21-,22?,23?,26-,27?/m1/s1
InChIKey
CHYLAEHATFZYSW-FNZIHXJUSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
10
Molar refractivity
135.19
TPSA
264.13
LogP / Solubility
WLOGP
-3.92
MLOGP
-3.4
XLogP3
-3.2
Consensus LogP
-3.51
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-9.13
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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![CAS 85547-22-4 8,9-DIMETHOXY-1H-BENZO[DE][1,6]NAPHTHYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/85547-22-4.gif)
