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CAS 102054-39-7 Arctil B molecular structure lightbox
CAS RN: 102054-39-7

Arctil B

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Batchno.20251218 5mg Out of stock Inquiry
  • Product code: starshine_CAS102054-39-7
  • Purity/Analytical Methods: >99.0%
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102054-39-7 / 1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol

Arctinol B | UNII-E263X00IUY | E263X00IUY

Standard CAS: 102054-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102054-39-7
Multi CAS
No
Molecular Formula
C13H12O2S2
Molecular Weight
264.400000
Exact Mass
264.027872
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(CO)O
InChI
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
InChIKey
RVVLUQPXASICPK-UHFFFAOYSA-N
Synonyms
Arctinol B UNII-E263X00IUY E263X00IUY 1,2-Ethanediol, 1-(5'-(1-propynyl)(2,2'-bithiophen)-5-yl)- 1,2-Ethanediol, 1-(5'-(1-propyn-1-yl)(2,2'-bithiophen)-5-yl)-

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.23
TPSA
40.46

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
2.3
Consensus LogP
2.57
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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