![CAS 154355-76-7 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxy-urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/154355-76-7.gif)
CAS RN: 154355-76-7
1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxy-urea
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250429 | 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS154355-76-7
- Purity/Analytical Methods: >99.0%
154355-76-7 / 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
Basic Information
CAS
154355-76-7
Multi CAS
No
Molecular Formula
C16H15FN2O2S
Molecular Weight
318.400000
Exact Mass
318.083827
SMILES
C[C@H](C#CC1=CC=C(S1)CC2=CC=C(C=C2)F)N(C(=O)N)O
InChI
InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
InChIKey
MMSNEKOTSJRTRI-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.07
TPSA
66.56
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.7
Consensus LogP
2.78
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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