CAS RN: 89818-27-9
3-FLUORO-4-METHOXYTHIOPHENOL
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS89818-27-9
- Purity/Analytical Methods: >99.0%
89818-27-9 / 3-fluoro-4-methoxybenzenethiol
Basic Information
CAS
89818-27-9
Multi CAS
No
Molecular Formula
C7FH7OS
Molecular Weight
158.200000
Exact Mass
158.020164
InChI
InChI=1S/C7H7FOS/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H,1H3
InChIKey
DBEUVLFLTXYXJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.2
TPSA
9.23
LogP / Solubility
WLOGP
2.12
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.18
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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