CAS RN: 146087-19-6
hydroxysafflor yellow A
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS146087-19-6
- Purity/Analytical Methods: >99.0%
146087-19-6 / 2,5-dihydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
Basic Information
CAS
146087-19-6
Multi CAS
No
Molecular Formula
C27H32O16
Molecular Weight
612.500000
Exact Mass
612.169035
SMILES
C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1
InChIKey
IAVUBSCVWHLRGE-UXEKTNMQSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
12
Molar refractivity
138.95
TPSA
295.36
LogP / Solubility
WLOGP
-4.4
MLOGP
-3.82
XLogP3
-3.5
Consensus LogP
-3.91
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.71
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)
-9.58
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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