CAS RN: 115103-54-3
Tiagabine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260215 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115103-54-3
- Purity/Analytical Methods: >99.0%
115103-54-3 / (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid | 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid | SCHEMBL342814
Basic Information
CAS
115103-54-3
Multi CAS
Yes
Molecular Formula
C20H25NO2S2
Molecular Weight
375.600000
Exact Mass
375.132671
SMILES
CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C
InChI
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKey
PBJUNZJWGZTSKL-MRXNPFEDSA-N
Synonyms
1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SCHEMBL342814
CHEMBL1190260
DTXSID60274467
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.61
TPSA
40.54
LogP / Solubility
WLOGP
5.04
MLOGP
4.46
XLogP3
2.7
Consensus LogP
4.07
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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