CAS RN: 2408482-09-5
Cyanine7 NHS ester
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2408482-09-5
- Purity/Analytical Methods: >99.0%
2408482-09-5 / (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate
Basic Information
CAS
2408482-09-5
Multi CAS
No
Molecular Formula
C41H48BF4N3O4
Molecular Weight
733.600000
Exact Mass
733.367400
SMILES
[B-](F)(F)(F)F.CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C/C(=C/C=C/4\C(C5=CC=CC=C5N4CCCCCC(=O)ON6C(=O)CCC6=O)(C)C)/CCC3)C)C
InChI
InChI=1S/C41H48N3O4.BF4/c1-40(2)31-16-8-10-18-33(31)42(5)35(40)23-21-29-14-13-15-30(28-29)22-24-36-41(3,4)32-17-9-11-19-34(32)43(36)27-12-6-7-20-39(47)48-44-37(45)25-26-38(44)46;2-1(3,4)5/h8-11,16-19,21-24,28H,6-7,12-15,20,25-27H2,1-5H3;/q+1;-1
InChIKey
MNKUQMKZCXWMOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
200.21
TPSA
69.93
LogP / Solubility
WLOGP
9.43
MLOGP
8.37
XLogP3
9.43
Consensus LogP
9.08
Log S (ESOL)
-9.84
Class (ESOL)
Insoluble
Log S (Ali)
-12.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.5
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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