CAS RN: 146397-18-4
Cy3 Acid(tri SO3)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250804 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS146397-18-4
- Purity/Analytical Methods: >99.0%
146397-18-4 / 4-[(2Z)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
Basic Information
CAS
146397-18-4
Multi CAS
No
Molecular Formula
C33H42N2O11S3
Molecular Weight
738.900000
Exact Mass
738.195074
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCC(=O)O)C
InChI
InChI=1S/C33H42N2O11S3/c1-32(2)25-21-23(48(41,42)43)14-16-27(25)34(18-7-5-6-13-31(36)37)29(32)11-10-12-30-33(3,4)26-22-24(49(44,45)46)15-17-28(26)35(30)19-8-9-20-47(38,39)40/h10-12,14-17,21-22H,5-9,13,18-20H2,1-4H3,(H3-,36,37,38,39,40,41,42,43,44,45,46)
InChIKey
MZPZLEUPQZLOOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
3
Molar refractivity
182.83
TPSA
209.49
LogP / Solubility
WLOGP
4.76
MLOGP
4.26
XLogP3
3.2
Consensus LogP
4.07
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-9.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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