![CAS 916753-61-2 Butanoic acid, 4-[[4-[2-[2-methoxy-5-methyl-4-[2-(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]phenyl]methylamino]-, 2,5-dioxo-1-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/916753-61-2.gif)
CAS RN: 916753-61-2
Butanoic acid, 4-[[4-[2-[2-methoxy-5-methyl-4-[2-(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]phenyl]methylamino]-, 2,5-dioxo-1-pyrrolidinyl ester
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS916753-61-2
- Purity/Analytical Methods: >99.0%
916753-61-2 / (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoate
Basic Information
CAS
916753-61-2
Multi CAS
No
Molecular Formula
C30H31N7O7
Molecular Weight
601.600000
Exact Mass
601.228496
InChI
InChI=1S/C30H31N7O7/c1-19-7-12-23(26(16-19)37(41)42)32-33-24-18-27(43-4)25(17-20(24)2)34-31-21-8-10-22(11-9-21)35(3)15-5-6-30(40)44-36-28(38)13-14-29(36)39/h7-12,16-18H,5-6,13-15H2,1-4H3
InChIKey
QIDPAHFSJZFKAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
12
H-bond acceptors
12
Molar refractivity
160.04
TPSA
168.73
LogP / Solubility
WLOGP
6.87
MLOGP
6.1
XLogP3
5.4
Consensus LogP
6.12
Log S (ESOL)
-7.41
Class (ESOL)
Insoluble
Log S (Ali)
-9.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.72
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)
-1.51
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
4.5
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