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CAS 84845-75-0 N-(1,3-benzodioxol-5-ylmethyl)-N’-[2-[[5-[(dimethylamino)methyl]furfuryl]thio]ethyl]-2-nitrovinylidenediamine molecular structure lightbox
CAS RN: 84845-75-0

N-(1,3-benzodioxol-5-ylmethyl)-N’-[2-[[5-[(dimethylamino)methyl]furfuryl]thio]ethyl]-2-nitrovinylidenediamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250717 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS84845-75-0
  • Purity/Analytical Methods: >99.0%
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84845-75-0 / (Z)-1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

Standard CAS: 84845-75-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84845-75-0
Multi CAS
Yes
Molecular Formula
C20H26N4O5S
Molecular Weight
434.500000
Exact Mass
434.162391
InChI
InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3
InChIKey
HXRSXEDVVARPHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
2
Molar refractivity
114.75
TPSA
102.04

LogP / Solubility

WLOGP
2.76
MLOGP
2.46
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
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)
-3.41

Drug-likeness / Medicinal Chemistry

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

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