CAS RN: 144735-57-9
“2-(4-Hydroxy-3-methoxyphenyl)-7-methoxy-5-benzofuranpropal”
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS144735-57-9
- Purity/Analytical Methods: >99.0%
144735-57-9 / 4-[5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol
Basic Information
CAS
144735-57-9
Multi CAS
No
Molecular Formula
C19H20O5
Molecular Weight
328.400000
Exact Mass
328.131074
SMILES
COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)CCCO
InChI
InChI=1S/C19H20O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h5-6,8-11,20-21H,3-4,7H2,1-2H3
InChIKey
FEONDVSBLGLFAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.83
TPSA
72.06
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
3.5
Consensus LogP
3.52
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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