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CAS 70677-47-3 3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methyl-2-butenyl)phenol molecular structure lightbox
CAS RN: 70677-47-3

3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methyl-2-butenyl)phenol

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  • Product code: starshine_CAS70677-47-3
  • Purity/Analytical Methods: >99.0%
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70677-47-3 / 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol

Standard CAS: 70677-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70677-47-3
Multi CAS
No
Molecular Formula
C21H26O4
Molecular Weight
342.400000
Exact Mass
342.183109
InChI
InChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3
InChIKey
NGQFSSVGVDXEOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
99.86
TPSA
58.92

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
5.3
Consensus LogP
4.54
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

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)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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