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CAS 7781-49-9 INT Formazan molecular structure lightbox
CAS RN: 7781-49-9

INT Formazan

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251124 10mg In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250512 250mg In stock Shanghai Inquiry
Batchno.20260215 50mg In stock Shanghai, Chongqing, Hebei Inquiry
  • Product code: ICTB0280
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7781-49-9 / (4-iodophenyl)-[[(4-nitrophenyl)diazenyl]-phenylmethyl]diazene

Standard CAS: 7781-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7781-49-9
Multi CAS
Yes
Molecular Formula
C19H14In5O2
Molecular Weight
471.300000
Exact Mass
471.019220
InChI
InChI=1S/C19H14IN5O2/c20-15-6-8-16(9-7-15)21-23-19(14-4-2-1-3-5-14)24-22-17-10-12-18(13-11-17)25(26)27/h1-13,19H
InChIKey
VPARFASYNIDJIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
110.47
TPSA
92.58

LogP / Solubility

WLOGP
6.77
MLOGP
5.99
XLogP3
6.2
Consensus LogP
6.32
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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