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CAS RN: 33931-27-0
4,4′-Disulfanediylbis(2-methylphenol)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS33931-27-0
- Purity/Analytical Methods: >99.0%
33931-27-0 / 4-[(4-hydroxy-3-methylphenyl)disulfanyl]-2-methylphenol
Basic Information
CAS
33931-27-0
Multi CAS
No
Molecular Formula
C14H14O2S2
Molecular Weight
278.400000
Exact Mass
278.043522
InChI
InChI=1S/C14H14O2S2/c1-9-7-11(3-5-13(9)15)17-18-12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3
InChIKey
JSWNWMXLKMYRKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.4
TPSA
40.46
LogP / Solubility
WLOGP
4.51
MLOGP
3.98
XLogP3
4
Consensus LogP
4.16
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21
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
1.5
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