CAS RN: 69470-93-5

5-Benzofuranol,6-methoxy-3-methyl-2-phenyl-

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69470-93-5 / 6-methoxy-3-methyl-2-phenyl-1-benzofuran-5-ol

Standard CAS: 69470-93-5 Multi CAS: No

Basic Information

CAS
69470-93-5
Multi CAS
No
Molecular Formula
C16H14O3
Molecular Weight
254.280000
Exact Mass
254.094294
InChI
InChI=1S/C16H14O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-9,17H,1-2H3
InChIKey
RICORHDCMSYMOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.6
TPSA
42.6

LogP / Solubility

WLOGP
4.12
MLOGP
3.63
XLogP3
4
Consensus LogP
3.92
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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