CAS RN: 831222-78-7
5-Hydroxymethyl-7-methoxybenzofuran
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS831222-78-7
- Purity/Analytical Methods: >99.0%
831222-78-7 / (7-methoxy-1-benzofuran-5-yl)methanol
Basic Information
CAS
831222-78-7
Multi CAS
Yes
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
InChI
InChI=1S/C10H10O3/c1-12-9-5-7(6-11)4-8-2-3-13-10(8)9/h2-5,11H,6H2,1H3
InChIKey
NIOKZQQSRJOMAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.69
TPSA
42.6
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.4
Consensus LogP
1.68
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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