CAS RN: 612046-98-7
1-(1-PHENYL-ETHYL)-1H-BENZOIMIDAZOLE-2-CARBALDEHYDE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260428 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS612046-98-7
- Purity/Analytical Methods: >99.0%
612046-98-7 / 1-(1-phenylethyl)benzimidazole-2-carbaldehyde
Basic Information
CAS
612046-98-7
Multi CAS
No
Molecular Formula
C16H14N2O
Molecular Weight
250.290000
Exact Mass
250.110613
InChI
InChI=1S/C16H14N2O/c1-12(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-16(18)11-19/h2-12H,1H3
InChIKey
LWVGAVYKVRKLHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
75.38
TPSA
34.89
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.2
Consensus LogP
3.24
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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)
-1.79
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
2
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