CAS RN: 1581694-94-1
Methiocarb-d3
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.20251214 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1581694-94-1
- Purity/Analytical Methods: >99.0%
1581694-94-1 / (3,5-dimethyl-4-methylsulfanylphenyl) N-(trideuteriomethyl)carbamate
Basic Information
CAS
1581694-94-1
Multi CAS
No
Molecular Formula
C11H15NO2S
Molecular Weight
228.330000
Exact Mass
228.101180
SMILES
[2H]C([2H])([2H])NC(=O)OC1=CC(=C(C(=C1)C)SC)C
InChI
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/i3D3
InChIKey
YFBPRJGDJKVWAH-HPRDVNIFSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.78
TPSA
38.33
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.9
Consensus LogP
2.69
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501
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