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CAS 81238-58-6 18-Crown-5 [4-(2,4-Dinitrophenylazo)phenol] molecular structure lightbox
CAS RN: 81238-58-6

18-Crown-5 [4-(2,4-Dinitrophenylazo)phenol]

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250223 10mg Out of stock 5-7 business days Inquiry
  • Product code: ICTC1943
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81238-58-6 / 19-[(2,4-dinitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol

Standard CAS: 81238-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81238-58-6
Multi CAS
No
Molecular Formula
C22H26N4O10
Molecular Weight
506.500000
Exact Mass
506.164893
InChI
InChI=1S/C22H26N4O10/c27-22-16-11-18(23-24-20-2-1-19(25(28)29)13-21(20)26(30)31)12-17(22)15-36-10-8-34-6-4-32-3-5-33-7-9-35-14-16/h1-2,11-13,27H,3-10,14-15H2
InChIKey
QWXPMOXJXQUNKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
1
Molar refractivity
123.8
TPSA
177.38

LogP / Solubility

WLOGP
3.72
MLOGP
3.31
XLogP3
1.6
Consensus LogP
2.88
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
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)
-3.17

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
7.5

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