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CAS 200716-66-1 1,3-PBIT DIHYDROBROMIDE molecular structure lightbox
CAS RN: 200716-66-1

1,3-PBIT DIHYDROBROMIDE

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Batchno.20260528 20mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS200716-66-1
  • Purity/Analytical Methods: >99.0%
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200716-66-1 / 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide

Standard CAS: 200716-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200716-66-1
Multi CAS
No
Molecular Formula
C12H20Br2N4S2
Molecular Weight
444.300000
Exact Mass
443.947560
SMILES
C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N.Br.Br
InChI
InChI=1S/C12H18N4S2.2BrH/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16;;/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16);2*1H
InChIKey
WCXGFTJSDASEPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
103.24
TPSA
99.74

LogP / Solubility

WLOGP
3.18
MLOGP
2.83
XLogP3
3.18
Consensus LogP
3.06
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

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

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