CAS RN: 1309478-07-6
Wittifuran X
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1309478-07-6
- Purity/Analytical Methods: >99.0%
1309478-07-6 / 5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol
Basic Information
CAS
1309478-07-6
Multi CAS
No
Molecular Formula
C15H12O5
Molecular Weight
272.250000
Exact Mass
272.068473
SMILES
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O
InChI
InChI=1S/C15H12O5/c1-19-15-5-9-4-13(20-14(9)7-12(15)18)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3
InChIKey
STYZEEPLURADAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
73.2
TPSA
83.06
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1309573-60-1 Poly(oxy-1,2-ethanediyl),α-[4-[[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl]oxy]-1,4-dioxobutyl]-ω-methoxy-Polymer molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1309573-60-1.gif)
