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CAS 4129-84-4 Acid Violet 17 molecular structure lightbox
CAS RN: 4129-84-4

Acid Violet 17

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4 package records1 with current stock2 grade groups
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Batchno.20260511 100g Out of stock Inquiry
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Batchno.20260429 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS4129-84-4
  • Purity/Analytical Methods: >99.0%
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4129-84-4 / Acid Violet 17

Standard CAS: 4129-84-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4129-84-4
Multi CAS
Yes
Molecular Formula
C41H45N3NAO6S2
Molecular Weight
762.900000
Exact Mass
762.264748
InChI
InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50);
InChIKey
MPLTZBTUVWWVEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
1
Molar refractivity
213.4
TPSA
121.06

LogP / Solubility

WLOGP
6.93
MLOGP
6.17
XLogP3
6.93
Consensus LogP
6.68
Log S (ESOL)
-8.35
Class (ESOL)
Insoluble
Log S (Ali)
-10.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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