CAS RN: 226561-02-0
Amarol B
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS226561-02-0
- Purity/Analytical Methods: >99.0%
226561-02-0 / 2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
Basic Information
CAS
226561-02-0
Multi CAS
No
Molecular Formula
C16H14O8
Molecular Weight
334.280000
Exact Mass
334.068867
SMILES
COC1=C(C=C(C=C1O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3
InChIKey
YCDTYNVODFTPCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
5
Molar refractivity
79.71
TPSA
136.68
LogP / Solubility
WLOGP
1.02
MLOGP
0.92
XLogP3
1.8
Consensus LogP
1.25
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-4.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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