CAS RN: 1628790-40-8
Cy7 Carboxylic acids
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1628790-40-8
- Purity/Analytical Methods: >99.0%
1628790-40-8 / 6-[(2E)-3,3-dimethyl-2-[2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid chloride
Basic Information
CAS
1628790-40-8
Multi CAS
No
Molecular Formula
C37H45ClN2O2
Molecular Weight
585.200000
Exact Mass
584.316956
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC(=C/C=C/4\C(C5=CC=CC=C5N4CCCCCC(=O)O)(C)C)CCC3)C)C.[Cl-]
InChI
InChI=1S/C37H44N2O2.ClH/c1-36(2)29-16-8-10-18-31(29)38(5)33(36)23-21-27-14-13-15-28(26-27)22-24-34-37(3,4)30-17-9-11-19-32(30)39(34)25-12-6-7-20-35(40)41;/h8-11,16-19,21-24,26H,6-7,12-15,20,25H2,1-5H3;1H
InChIKey
FOVQXMYLXAXGJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
170.48
TPSA
43.55
LogP / Solubility
WLOGP
5.62
MLOGP
4.99
XLogP3
5.62
Consensus LogP
5.41
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.21
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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