CAS RN: 146397-20-8
Cy3
Product Availability
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2 package records2 with current stock
- Product code: starshine_CAS146397-20-8
- Purity/Analytical Methods: >99.0%
146397-20-8 / 1-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexyl]-2-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
Basic Information
CAS
146397-20-8
Multi CAS
No
Molecular Formula
C43H54N4O12S2
Molecular Weight
883.000000
Exact Mass
882.317966
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/3\C(C4=C(N3CCCCCCON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCCON6C(=O)CCC6=O)C
InChI
InChI=1S/C43H54N4O12S2/c1-42(2)32-28-30(60(52,53)54)16-18-34(32)44(24-9-5-7-11-26-58-46-38(48)20-21-39(46)49)36(42)14-13-15-37-43(3,4)33-29-31(61(55,56)57)17-19-35(33)45(37)25-10-6-8-12-27-59-47-40(50)22-23-41(47)51/h13-19,28-29H,5-12,20-27H2,1-4H3,(H-,52,53,54,55,56,57)
InChIKey
DUPPOWTYYIIKOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
20
H-bond acceptors
12
H-bond donors
1
Molar refractivity
222.09
TPSA
211.04
LogP / Solubility
WLOGP
5.73
MLOGP
5.13
XLogP3
3.8
Consensus LogP
4.89
Log S (ESOL)
-7.75
Class (ESOL)
Insoluble
Log S (Ali)
-10.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.56
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)
-4.04
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
5.5
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