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CAS 2646-15-3 OIL BLUE N molecular structure lightbox
CAS RN: 2646-15-3

OIL BLUE N

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1 package records1 with current stock1 grade group
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Batchno.20250505 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS2646-15-3
  • Purity/Analytical Methods: >99.0%
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2646-15-3 / 1,4-bis(pentylamino)anthracene-9,10-dione

Standard CAS: 2646-15-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2646-15-3
Multi CAS
No
Molecular Formula
C24H30N2O2
Molecular Weight
378.500000
Exact Mass
378.230728
SMILES
CCCCCNC1=C2C(=C(C=C1)NCCCCC)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C24H30N2O2/c1-3-5-9-15-25-19-13-14-20(26-16-10-6-4-2)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h7-8,11-14,25-26H,3-6,9-10,15-16H2,1-2H3
InChIKey
RHGBRYSELHPAFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
115.78
TPSA
58.2

LogP / Solubility

WLOGP
5.67
MLOGP
5.01
XLogP3
7.5
Consensus LogP
6.06
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.02
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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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