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CAS 57947-00-9 CHEMBRDG-BB 7119554 molecular structure lightbox
CAS RN: 57947-00-9

CHEMBRDG-BB 7119554

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Batchno.20251024 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS57947-00-9
  • Purity/Analytical Methods: >99.0%
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57947-00-9 / 1-amino-3-(dimethylsulfamoylamino)benzene

Standard CAS: 57947-00-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57947-00-9
Multi CAS
Yes
Molecular Formula
C8H13N3O2S
Molecular Weight
215.280000
Exact Mass
215.072848
InChI
InChI=1S/C8H13N3O2S/c1-11(2)14(12,13)10-8-5-3-4-7(9)6-8/h3-6,10H,9H2,1-2H3
InChIKey
VGFFBNNZWLMHDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.08
TPSA
75.43

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.1
Consensus LogP
0.34
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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