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CAS 220862-05-5 Thunalbene molecular structure lightbox
CAS RN: 220862-05-5

Thunalbene

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Batchno.20251117 5mg Out of stock Inquiry
  • Product code: starshine_CAS220862-05-5
  • Purity/Analytical Methods: >99.0%
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220862-05-5 / 3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol

Standard CAS: 220862-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220862-05-5
Multi CAS
No
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
SMILES
COC1=CC(=CC(=C1)O)/C=C/C2=CC(=CC=C2)O
InChI
InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-10,16-17H,1H3/b6-5+
InChIKey
VANIIUGEHGLNHB-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.69
TPSA
49.69

LogP / Solubility

WLOGP
3.28
MLOGP
2.89
XLogP3
3.5
Consensus LogP
3.22
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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