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CAS 72126-78-4 N,N’-BIS[2-[5-(DIMETHYLAMINOMETHYL)FURFURYLTHIO]ETHYL]-2-NITRO-1,1-ETHENDIAMINE molecular structure lightbox
CAS RN: 72126-78-4

N,N’-BIS[2-[5-(DIMETHYLAMINOMETHYL)FURFURYLTHIO]ETHYL]-2-NITRO-1,1-ETHENDIAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260314 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS72126-78-4
  • Purity/Analytical Methods: >99.0%
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72126-78-4 / 1-N,1-N'-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

Standard CAS: 72126-78-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72126-78-4
Multi CAS
Yes
Molecular Formula
C22H35N5O4S2
Molecular Weight
497.700000
Exact Mass
497.213047
InChI
InChI=1S/C22H35N5O4S2/c1-25(2)13-18-5-7-20(30-18)16-32-11-9-23-22(15-27(28)29)24-10-12-33-17-21-8-6-19(31-21)14-26(3)4/h5-8,15,23-24H,9-14,16-17H2,1-4H3
InChIKey
VTVSRHZKBPARSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
2
Molar refractivity
135.6
TPSA
99.96

LogP / Solubility

WLOGP
3.42
MLOGP
3.04
XLogP3
1.4
Consensus LogP
2.62
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
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)
-3.33

Drug-likeness / Medicinal Chemistry

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

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