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CAS 101330-69-2 3′-O-Methylbatatasin III molecular structure lightbox
CAS RN: 101330-69-2

3′-O-Methylbatatasin III

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS101330-69-2
  • Purity/Analytical Methods: >99.0%
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101330-69-2 / 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol

3'-O-Methylbatatasin III | 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol | DTXSID40331921

Standard CAS: 101330-69-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101330-69-2
Multi CAS
No
Molecular Formula
C16H18O3
Molecular Weight
258.310000
Exact Mass
258.125594
SMILES
COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O
InChI
InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3
InChIKey
FDJURJXPMJANDW-UHFFFAOYSA-N
Synonyms
3'-O-Methylbatatasin III 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol DTXSID40331921 3-methoxy-5-(2-(3-methoxyphenyl)ethyl)phenol RefChem:90505

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.06
TPSA
38.69

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
3.7
Consensus LogP
3.24
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.59
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)
-2.03

Drug-likeness / Medicinal Chemistry

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

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