![CAS 2444540-01-4 Thiophene, 2-[(5-iodo-2-methylphenyl)methyl]-5-phenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2444540-01-4.gif)
CAS RN: 2444540-01-4
Thiophene, 2-[(5-iodo-2-methylphenyl)methyl]-5-phenyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260528 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2444540-01-4
- Purity/Analytical Methods: >99.0%
2444540-01-4 / 2-[(5-iodo-2-methylphenyl)methyl]-5-phenylthiophene
Basic Information
CAS
2444540-01-4
Multi CAS
No
Molecular Formula
C18H15IS
Molecular Weight
390.300000
Exact Mass
389.993920
SMILES
CC1=C(C=C(C=C1)I)CC2=CC=C(S2)C3=CC=CC=C3
InChI
InChI=1S/C18H15IS/c1-13-7-8-16(19)11-15(13)12-17-9-10-18(20-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKey
OHWKTPOIJKTZRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
96.46
TPSA
28.2000
LogP / Solubility
WLOGP
5.92
MLOGP
5.23
XLogP3
6.2
Consensus LogP
5.78
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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