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CAS 82-16-6 1,8-bis[(4-methylphenyl)amino]anthraquinone molecular structure lightbox
CAS RN: 82-16-6

1,8-bis[(4-methylphenyl)amino]anthraquinone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250220 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS82-16-6
  • Purity/Analytical Methods: >99.0%
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82-16-6 / 1,8-bis(4-methylanilino)anthracene-9,10-dione

Standard CAS: 82-16-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82-16-6
Multi CAS
Yes
Molecular Formula
C28H22N2O2
Molecular Weight
418.500000
Exact Mass
418.168128
InChI
InChI=1S/C28H22N2O2/c1-17-9-13-19(14-10-17)29-23-7-3-5-21-25(23)28(32)26-22(27(21)31)6-4-8-24(26)30-20-15-11-18(2)12-16-20/h3-16,29-30H,1-2H3
InChIKey
YNPQDABMOAMHNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
24
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
128.67
TPSA
58.2

LogP / Solubility

WLOGP
6.57
MLOGP
5.8
XLogP3
7.2
Consensus LogP
6.52
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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