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CAS 25888-99-7 1-(4-(methylsulfonyl)phenyl)ethanol molecular structure lightbox
CAS RN: 25888-99-7

1-(4-(methylsulfonyl)phenyl)ethanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS25888-99-7
  • Purity/Analytical Methods: >99.0%
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25888-99-7 / 1-(4-methylsulfonylphenyl)ethanol

Standard CAS: 25888-99-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25888-99-7
Multi CAS
No
Molecular Formula
C9H12O3S
Molecular Weight
200.260000
Exact Mass
200.050715
InChI
InChI=1S/C9H12O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7,10H,1-2H3
InChIKey
NYXCSMWVRWOPJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.19
TPSA
54.37

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
0.7
Consensus LogP
0.95
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-3.13

Drug-likeness / Medicinal Chemistry

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

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