CAS RN: 490-54-0
MARITIMEIN
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS490-54-0
- Purity/Analytical Methods: >99.0%
490-54-0 / 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Basic Information
CAS
490-54-0
Multi CAS
Yes
Molecular Formula
C21H20O11
Molecular Weight
448.400000
Exact Mass
448.100561
InChI
InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/t14-,16-,18+,19-,21-/m1/s1
InChIKey
SYRURBPRFQUYQS-GHNMMOQISA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
7
Molar refractivity
105.21
TPSA
186.37
LogP / Solubility
WLOGP
-0.4
MLOGP
-0.32
XLogP3
0.4
Consensus LogP
-0.11
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-5.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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