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CAS 141754-62-3 CHROMOIONOPHORE VII molecular structure lightbox
CAS RN: 141754-62-3

CHROMOIONOPHORE VII

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260301 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS141754-62-3
  • Purity/Analytical Methods: >99.0%
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141754-62-3 / (11-nonan-5-yloxy-11-oxoundecyl) 4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]benzoate

Standard CAS: 141754-62-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141754-62-3
Multi CAS
No
Molecular Formula
C45H57N3O5
Molecular Weight
719.900000
Exact Mass
719.429822
SMILES
CCCCC(CCCC)OC(=O)CCCCCCCCCCOC(=O)C1=CC=C(C=C1)N=C2C=C3C(=NC4=C(O3)C=C(C=C4)N(C)C)C5=CC=CC=C52
InChI
InChI=1S/C45H57N3O5/c1-5-7-19-36(20-8-6-2)52-43(49)23-15-13-11-9-10-12-14-18-30-51-45(50)33-24-26-34(27-25-33)46-40-32-42-44(38-22-17-16-21-37(38)40)47-39-29-28-35(48(3)4)31-41(39)53-42/h16-17,21-22,24-29,31-32,36H,5-15,18-20,23,30H2,1-4H3
InChIKey
ACJOCTIRKDZZGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.47
Rotatable bonds
21
H-bond acceptors
8
Molar refractivity
214.89
TPSA
94.23

LogP / Solubility

WLOGP
11.34
MLOGP
10.05
XLogP3
12
Consensus LogP
11.13
Log S (ESOL)
-10.4
Class (ESOL)
Insoluble
Log S (Ali)
-13.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.28
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)
0.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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