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CAS 1782950-79-1 Cy3 DBCO molecular structure lightbox
CAS RN: 1782950-79-1

Cy3 DBCO

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Batchno.20260303 1mg / 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1782950-79-1
  • Purity/Analytical Methods: >99.0%
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1782950-79-1 / 3-[2-[(E,3E)-3-[1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

Standard CAS: 1782950-79-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1782950-79-1
Multi CAS
No
Molecular Formula
C50H54N4O11S3
Molecular Weight
983.200000
Exact Mass
982.295122
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)NCCC(=O)N5CC6=CC=CC=C6C#CC7=CC=CC=C75)C=CC(=C4)S(=O)(=O)O)(C)C)CCCS(=O)(=O)[O-])C
InChI
InChI=1S/C50H54N4O11S3/c1-49(2)40-32-38(67(60,61)62)23-25-43(40)52(45(49)18-12-19-46-50(3,4)41-33-39(68(63,64)65)24-26-44(41)53(46)30-13-31-66(57,58)59)29-11-5-6-20-47(55)51-28-27-48(56)54-34-37-16-8-7-14-35(37)21-22-36-15-9-10-17-42(36)54/h7-10,12,14-19,23-26,32-33H,5-6,11,13,20,27-31,34H2,1-4H3,(H3-,51,55,57,58,59,60,61,62,63,64,65)
InChIKey
ALLGTQOHAQKUOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
24
Fraction Csp3
0.34
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
3
Molar refractivity
258.26
TPSA
221.6

LogP / Solubility

WLOGP
6.74
MLOGP
6.03
XLogP3
5.1
Consensus LogP
5.96
Log S (ESOL)
-9.32
Class (ESOL)
Insoluble
Log S (Ali)
-12.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.69
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)
-3.93

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
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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