CAS RN: 2129525-69-3
Sulfo-Cy5-TCO
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2129525-69-3
- Purity/Analytical Methods: >99.0%
2129525-69-3 / 3-[2-[(1E,3E,5E)-5-[1-[6-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
Basic Information
CAS
2129525-69-3
Multi CAS
No
Molecular Formula
C46H62N4O12S3
Molecular Weight
959.200000
Exact Mass
958.352637
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)NCCCNC(=O)OC5CCC/C=C\CC5)C=CC(=C4)S(=O)(=O)O)(C)C)CCCS(=O)(=O)[O-])C
InChI
InChI=1S/C46H62N4O12S3/c1-45(2)37-32-35(64(56,57)58)23-25-39(37)49(29-15-9-14-22-43(51)47-27-16-28-48-44(52)62-34-18-10-6-5-7-11-19-34)41(45)20-12-8-13-21-42-46(3,4)38-33-36(65(59,60)61)24-26-40(38)50(42)30-17-31-63(53,54)55/h5-6,8,12-13,20-21,23-26,32-34H,7,9-11,14-19,22,27-31H2,1-4H3,(H4-,47,48,51,52,53,54,55,56,57,58,59,60,61)/b6-5-
InChIKey
NOAVEHFDKWMOKQ-WAYWQWQTSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
20
H-bond acceptors
11
H-bond donors
4
Molar refractivity
247.84
TPSA
239.62
LogP / Solubility
WLOGP
6.97
MLOGP
6.22
XLogP3
5.6
Consensus LogP
6.26
Log S (ESOL)
-8.99
Class (ESOL)
Insoluble
Log S (Ali)
-12.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.08
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)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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