CAS RN: 13306-05-3
cyanidin
Product Availability
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10 package records10 with current stock2 grade groups
- Product code: starshine_CAS13306-05-3
- Purity/Analytical Methods: >99.0%
13306-05-3 / 2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol
Basic Information
CAS
13306-05-3
Multi CAS
No
Molecular Formula
C15H11O6+
Molecular Weight
287.240000
Exact Mass
287.055563
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O
InChI
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
InChIKey
VEVZSMAEJFVWIL-UHFFFAOYSA-O
Physical Properties
Melting Point
> 300 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
5
Molar refractivity
74.38
TPSA
112.45
LogP / Solubility
WLOGP
2.91
MLOGP
2.57
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
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
No
Log Kp (skin permeation)
-2.41
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
2.5
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