CAS RN: 42521-82-4
IPA-3
Product Availability
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS42521-82-4
- Purity/Analytical Methods: >99.0%
42521-82-4 / 1-[(2-hydroxynaphthalen-1-yl)disulfanyl]naphthalen-2-ol
Basic Information
CAS
42521-82-4
Multi CAS
Yes
Molecular Formula
C20H14O2S2
Molecular Weight
350.500000
Exact Mass
350.043522
InChI
InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
InChIKey
RFAXLXKIAKIUDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
20
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
102.94
TPSA
40.46
LogP / Solubility
WLOGP
6.2
MLOGP
5.48
XLogP3
5.8
Consensus LogP
5.83
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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