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CAS 790241-43-9 DB 818) molecular structure lightbox
CAS RN: 790241-43-9

DB 818)

  • Product code: SSC-188234
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 790241-43-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

790241-43-9 / 2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-3H-benzimidazole-5-carboximidamide

Standard CAS: 790241-43-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
790241-43-9
Multi CAS
Yes
Molecular Formula
C19H16N6S
Molecular Weight
360.400000
Exact Mass
360.115716
InChI
InChI=1S/C19H16N6S/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)
InChIKey
MSQVFIHMHRAMOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
20
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
5
Molar refractivity
106.87
TPSA
128.42

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
2.5
Consensus LogP
3.05
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

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)
-2.41

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
3

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