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CAS 26905-70-4 2-(4-Chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene molecular structure lightbox
CAS RN: 26905-70-4

2-(4-Chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene

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  • Product code: starshine_CAS26905-70-4
  • Purity/Analytical Methods: >99.0%
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26905-70-4 / 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol

Standard CAS: 26905-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26905-70-4
Multi CAS
No
Molecular Formula
C13H9CLOS
Molecular Weight
248.730000
Exact Mass
248.006264
InChI
InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
InChIKey
YSYBCKHAFOAQDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.25
TPSA
20.23

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
3
Consensus LogP
2.3
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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
2

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