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CAS 96969-83-4 1,4-Bis[(p-hydroxyphenethyl)amino]-anthraquinone molecular structure lightbox
CAS RN: 96969-83-4

1,4-Bis[(p-hydroxyphenethyl)amino]-anthraquinone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96969-83-4
  • Purity/Analytical Methods: >99.0%
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96969-83-4 / 1,4-bis[2-(4-hydroxyphenyl)ethylamino]anthracene-9,10-dione

Standard CAS: 96969-83-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96969-83-4
Multi CAS
No
Molecular Formula
C30H26N2O4
Molecular Weight
478.500000
Exact Mass
478.189257
InChI
InChI=1S/C30H26N2O4/c33-21-9-5-19(6-10-21)15-17-31-25-13-14-26(32-18-16-20-7-11-22(34)12-8-20)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-14,31-34H,15-18H2
InChIKey
UUJHFIBEJJLZBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
140.35
TPSA
98.66

LogP / Solubility

WLOGP
5.18
MLOGP
4.59
XLogP3
7.1
Consensus LogP
5.62
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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