CAS RN: 148855-96-3
IN1637, Thiophene, 3-(pentyloxy)-
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS148855-96-3
- Purity/Analytical Methods: >99.0%
148855-96-3 / 3-pentoxythiophene
Basic Information
CAS
148855-96-3
Multi CAS
No
Molecular Formula
C9H14OS
Molecular Weight
170.270000
Exact Mass
170.076536
SMILES
CCCCCOC1=CSC=C1
InChI
InChI=1S/C9H14OS/c1-2-3-4-6-10-9-5-7-11-8-9/h5,7-8H,2-4,6H2,1H3
InChIKey
NJAURUMTVMVSGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
49.34
TPSA
9.23
LogP / Solubility
WLOGP
3.32
MLOGP
2.92
XLogP3
3.4
Consensus LogP
3.21
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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