CAS RN: 842957-71-5
5-(6-METHYL-1H-BENZOIMIDAZOL-2-YLSULFANYL)-FURAN-2-CARBALDEHYDE
- Product code: SSC-191826
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
842957-71-5 / 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-carbaldehyde
Basic Information
CAS
842957-71-5
Multi CAS
No
Molecular Formula
C13H10N2O2S
Molecular Weight
258.300000
Exact Mass
258.046299
InChI
InChI=1S/C13H10N2O2S/c1-8-2-4-10-11(6-8)15-13(14-10)18-12-5-3-9(7-16)17-12/h2-7H,1H3,(H,14,15)
InChIKey
SMYSLMXDOBVUIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.05
TPSA
58.89
LogP / Solubility
WLOGP
3.43
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.28
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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