CAS RN: 6654-64-4
Naphthalene-1,3,5-trisulphonic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251005 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS6654-64-4
- Purity/Analytical Methods: >99.0%
6654-64-4 / naphthalene-1,3,5-trisulfonic acid
Basic Information
CAS
6654-64-4
Multi CAS
Yes
Molecular Formula
C10H8O9S3
Molecular Weight
368.400000
Exact Mass
367.933045
InChI
InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKey
INMHJULHWVWVFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
73.39
TPSA
163.11
LogP / Solubility
WLOGP
0.58
MLOGP
0.53
XLogP3
-0.6
Consensus LogP
0.17
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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